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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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/MicC-0e39cd6a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MicC-0e39cd6a/inputs/seq.fa: 1 curr_seq: _UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUUCUGUUGGGCCAUUGCAUUGCCACUGAUUUUCCAACAUAUAAAAAGACAAGCCCGAACAGUCGUCCGGGCUUUUUUUUU 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 81 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 81.000000 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: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 1 Temperature: 0.950000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -319.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860052 (E_RNA) where: Base-Base interactions energy: -4.324 where: short stacking energy: -4.324 Base-Backbone interact. energy: -0.000 local terms energy: -315.536130 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -35.975 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -429.692280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.692280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.692280 (E_RNA) where: Base-Base interactions energy: -185.595 where: short stacking energy: -174.053 Base-Backbone interact. energy: -1.139 local terms energy: -242.958750 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -380.589823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.589823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.589823 (E_RNA) where: Base-Base interactions energy: -155.386 where: short stacking energy: -154.826 Base-Backbone interact. energy: -1.057 local terms energy: -224.145969 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -37.393 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -365.392948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.392948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.392948 (E_RNA) where: Base-Base interactions energy: -143.257 where: short stacking energy: -137.538 Base-Backbone interact. energy: 1.647 local terms energy: -223.782590 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -343.139223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.139223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.139223 (E_RNA) where: Base-Base interactions energy: -137.600 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.127 local terms energy: -205.412574 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -27.480 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -324.293417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.293417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.293417 (E_RNA) where: Base-Base interactions energy: -19.449 where: short stacking energy: -19.449 Base-Backbone interact. energy: -0.000 local terms energy: -304.844250 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -66.946 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.233576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.233576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.233576 (E_RNA) where: Base-Base interactions energy: -5.326 where: short stacking energy: -5.326 Base-Backbone interact. energy: -0.000 local terms energy: -314.907821 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -320.270874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.270874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270874 (E_RNA) where: Base-Base interactions energy: -5.326 where: short stacking energy: -5.326 Base-Backbone interact. energy: -0.000 local terms energy: -314.945063 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -320.270932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.270932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270932 (E_RNA) where: Base-Base interactions energy: -5.326 where: short stacking energy: -5.326 Base-Backbone interact. energy: -0.000 local terms energy: -314.945063 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -36.129 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -322.525735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.525735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.525735 (E_RNA) where: Base-Base interactions energy: -31.572 where: short stacking energy: -31.572 Base-Backbone interact. energy: -0.000 local terms energy: -290.953247 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -63.926 tors. eta vs tors. theta energy: -36.395 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: -320.066146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.066146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.066146 (E_RNA) where: Base-Base interactions energy: -5.244 where: short stacking energy: -5.244 Base-Backbone interact. energy: -0.000 local terms energy: -314.821905 where: bonds (distance) C4'-P energy: -78.582 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -428.965009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.965009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.965009 (E_RNA) where: Base-Base interactions energy: -192.203 where: short stacking energy: -180.989 Base-Backbone interact. energy: -0.244 local terms energy: -236.517191 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -449.598962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.598962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.598962 (E_RNA) where: Base-Base interactions energy: -215.201 where: short stacking energy: -172.667 Base-Backbone interact. energy: 2.065 local terms energy: -236.462940 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -489.697128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.697128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.697128 (E_RNA) where: Base-Base interactions energy: -264.864 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.265 local terms energy: -224.567692 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -28.849 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -454.802190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.802190 (E_RNA) where: Base-Base interactions energy: -236.708 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.143 local terms energy: -217.951318 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -30.333 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -434.149203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.149203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.149203 (E_RNA) where: Base-Base interactions energy: -238.643 where: short stacking energy: -144.539 Base-Backbone interact. energy: 0.344 local terms energy: -195.850411 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -25.841 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -344.611245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.611245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.611245 (E_RNA) where: Base-Base interactions energy: -173.956 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.975 local terms energy: -169.680675 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -278.637673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.637673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.637673 (E_RNA) where: Base-Base interactions energy: -113.049 where: short stacking energy: -99.144 Base-Backbone interact. energy: -1.252 local terms energy: -164.336806 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -25.818 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -238.980483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.980483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.980483 (E_RNA) where: Base-Base interactions energy: -82.416 where: short stacking energy: -80.646 Base-Backbone interact. energy: 0.649 local terms energy: -157.213474 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -27.728 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -232.412457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.412457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.412457 (E_RNA) where: Base-Base interactions energy: -85.848 where: short stacking energy: -59.275 Base-Backbone interact. energy: -1.030 local terms energy: -145.535039 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -223.110051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.110051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.110051 (E_RNA) where: Base-Base interactions energy: -77.862 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.206 local terms energy: -145.041540 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -481.632265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.632265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.632265 (E_RNA) where: Base-Base interactions energy: -247.120 where: short stacking energy: -177.201 Base-Backbone interact. energy: -1.275 local terms energy: -233.236877 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -41.505 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -469.350809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.350809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.350809 (E_RNA) where: Base-Base interactions energy: -234.691 where: short stacking energy: -172.232 Base-Backbone interact. energy: 1.627 local terms energy: -236.286473 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -501.285188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.285188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285188 (E_RNA) where: Base-Base interactions energy: -281.610 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.755 local terms energy: -218.919876 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -487.752157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752157 (E_RNA) where: Base-Base interactions energy: -274.783 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.767 local terms energy: -212.202914 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -466.947554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.947554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.947554 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.733 local terms energy: -208.954504 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -366.047242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.047242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.047242 (E_RNA) where: Base-Base interactions energy: -160.174 where: short stacking energy: -120.667 Base-Backbone interact. energy: 0.655 local terms energy: -206.528643 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -16.146 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -274.223260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.223260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.223260 (E_RNA) where: Base-Base interactions energy: -107.066 where: short stacking energy: -100.281 Base-Backbone interact. energy: -0.653 local terms energy: -166.504461 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -237.896290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.896290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.896290 (E_RNA) where: Base-Base interactions energy: -83.421 where: short stacking energy: -78.702 Base-Backbone interact. energy: 0.222 local terms energy: -154.697691 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -21.603 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -251.015413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.015413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.015413 (E_RNA) where: Base-Base interactions energy: -88.464 where: short stacking energy: -68.237 Base-Backbone interact. energy: 2.209 local terms energy: -164.760058 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -0.418 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -221.257692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.257692 (E_RNA) where: Base-Base interactions energy: -91.528 where: short stacking energy: -65.949 Base-Backbone interact. energy: 0.959 local terms energy: -130.688584 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -524.299114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.299114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.299114 (E_RNA) where: Base-Base interactions energy: -282.781 where: short stacking energy: -197.897 Base-Backbone interact. energy: 0.121 local terms energy: -241.639758 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -50.484 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -592.240599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240599 (E_RNA) where: Base-Base interactions energy: -352.176 where: short stacking energy: -187.766 Base-Backbone interact. energy: -1.434 local terms energy: -238.629733 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -447.933187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.933187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.933187 (E_RNA) where: Base-Base interactions energy: -230.363 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.265 local terms energy: -217.304550 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -491.251384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.251384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.251384 (E_RNA) where: Base-Base interactions energy: -273.551 where: short stacking energy: -156.616 Base-Backbone interact. energy: 0.627 local terms energy: -218.327309 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -509.410906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410906 (E_RNA) where: Base-Base interactions energy: -314.104 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.409 local terms energy: -194.898422 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -355.757337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.757337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.757337 (E_RNA) where: Base-Base interactions energy: -169.004 where: short stacking energy: -121.681 Base-Backbone interact. energy: 0.127 local terms energy: -186.880482 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -15.759 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -283.697183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.697183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.697183 (E_RNA) where: Base-Base interactions energy: -121.231 where: short stacking energy: -77.691 Base-Backbone interact. energy: 1.761 local terms energy: -164.226358 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -8.135 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -272.321651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.321651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.321651 (E_RNA) where: Base-Base interactions energy: -113.528 where: short stacking energy: -86.362 Base-Backbone interact. energy: 0.657 local terms energy: -159.449974 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -16.601 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -261.507826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.507826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.507826 (E_RNA) where: Base-Base interactions energy: -92.653 where: short stacking energy: -71.344 Base-Backbone interact. energy: 2.423 local terms energy: -171.277111 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -25.007 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: 5 Temperature: 1.350000 Total energy: -227.471292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.471292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.471292 (E_RNA) where: Base-Base interactions energy: -77.356 where: short stacking energy: -53.309 Base-Backbone interact. energy: -1.244 local terms energy: -148.871410 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: 3.431 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -628.234373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.234373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.234373 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -185.010 Base-Backbone interact. energy: -0.354 local terms energy: -256.077316 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -465.031099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.031099 (E_RNA) where: Base-Base interactions energy: -216.162 where: short stacking energy: -159.885 Base-Backbone interact. energy: 0.100 local terms energy: -248.969093 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -42.835 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -576.444391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444391 (E_RNA) where: Base-Base interactions energy: -363.597 where: short stacking energy: -187.937 Base-Backbone interact. energy: -0.839 local terms energy: -212.007941 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -414.210152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.210152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.210152 (E_RNA) where: Base-Base interactions energy: -207.285 where: short stacking energy: -131.999 Base-Backbone interact. energy: -1.107 local terms energy: -205.817701 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -469.446700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.446700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.446700 (E_RNA) where: Base-Base interactions energy: -271.201 where: short stacking energy: -146.456 Base-Backbone interact. energy: -1.353 local terms energy: -196.892001 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -31.863 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -340.694162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.694162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.694162 (E_RNA) where: Base-Base interactions energy: -160.796 where: short stacking energy: -101.764 Base-Backbone interact. energy: 1.406 local terms energy: -181.304363 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -10.067 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -336.570719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.570719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.570719 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -103.580 Base-Backbone interact. energy: -1.907 local terms energy: -174.574274 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -245.113967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.113967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.113967 (E_RNA) where: Base-Base interactions energy: -86.494 where: short stacking energy: -69.023 Base-Backbone interact. energy: 3.612 local terms energy: -162.232037 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: 0.299 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -255.173372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.173372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.173372 (E_RNA) where: Base-Base interactions energy: -80.026 where: short stacking energy: -68.836 Base-Backbone interact. energy: -1.692 local terms energy: -173.454930 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: 1.879 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -216.778740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.778740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.778740 (E_RNA) where: Base-Base interactions energy: -81.382 where: short stacking energy: -53.306 Base-Backbone interact. energy: 0.506 local terms energy: -135.902706 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: 12.959 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -638.395963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.395963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.395963 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -211.702 Base-Backbone interact. energy: -1.037 local terms energy: -252.080517 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -617.535751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.535751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.535751 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -198.532 Base-Backbone interact. energy: -0.725 local terms energy: -219.170735 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -45.657 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -430.136096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.136096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.136096 (E_RNA) where: Base-Base interactions energy: -207.795 where: short stacking energy: -135.330 Base-Backbone interact. energy: 1.781 local terms energy: -224.122865 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -480.629496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629496 (E_RNA) where: Base-Base interactions energy: -262.573 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.347 local terms energy: -217.709305 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -392.765959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.765959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.765959 (E_RNA) where: Base-Base interactions energy: -196.371 where: short stacking energy: -127.556 Base-Backbone interact. energy: 1.447 local terms energy: -197.842773 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -368.143215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.143215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.143215 (E_RNA) where: Base-Base interactions energy: -170.243 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.440 local terms energy: -197.460873 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -15.084 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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -383.378503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.378503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.378503 (E_RNA) where: Base-Base interactions energy: -210.989 where: short stacking energy: -106.586 Base-Backbone interact. energy: -1.273 local terms energy: -171.116505 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -309.622104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.622104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.622104 (E_RNA) where: Base-Base interactions energy: -163.977 where: short stacking energy: -77.257 Base-Backbone interact. energy: -1.667 local terms energy: -143.978685 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -0.912 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -239.372893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.372893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.372893 (E_RNA) where: Base-Base interactions energy: -88.646 where: short stacking energy: -73.671 Base-Backbone interact. energy: 2.825 local terms energy: -153.552051 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: 5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -217.051814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.051814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.051814 (E_RNA) where: Base-Base interactions energy: -70.026 where: short stacking energy: -49.832 Base-Backbone interact. energy: 0.446 local terms energy: -147.470957 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: 3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -659.785643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.785643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.785643 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -190.722 Base-Backbone interact. energy: -2.017 local terms energy: -249.258331 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -48.953 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -633.081159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.081159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.081159 (E_RNA) where: Base-Base interactions energy: -384.296 where: short stacking energy: -189.168 Base-Backbone interact. energy: -1.644 local terms energy: -247.140479 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -46.466 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: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -515.060206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.060206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.060206 (E_RNA) where: Base-Base interactions energy: -274.524 where: short stacking energy: -157.765 Base-Backbone interact. energy: 2.270 local terms energy: -242.806046 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -39.658 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -412.264051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.264051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.264051 (E_RNA) where: Base-Base interactions energy: -210.841 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.291 local terms energy: -201.131387 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -35.333 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: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -406.629930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.629930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.629930 (E_RNA) where: Base-Base interactions energy: -201.852 where: short stacking energy: -126.135 Base-Backbone interact. energy: -2.042 local terms energy: -202.736563 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -366.768163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.768163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.768163 (E_RNA) where: Base-Base interactions energy: -191.974 where: short stacking energy: -96.896 Base-Backbone interact. energy: -0.508 local terms energy: -174.286433 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -450.836667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.836667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.836667 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -131.816 Base-Backbone interact. energy: 0.220 local terms energy: -183.038784 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -301.746995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.746995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.746995 (E_RNA) where: Base-Base interactions energy: -160.042 where: short stacking energy: -81.831 Base-Backbone interact. energy: 0.115 local terms energy: -141.820651 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: 10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -228.016245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.016245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.016245 (E_RNA) where: Base-Base interactions energy: -74.847 where: short stacking energy: -71.729 Base-Backbone interact. energy: 2.131 local terms energy: -155.299956 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -245.384745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.384745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.384745 (E_RNA) where: Base-Base interactions energy: -101.985 where: short stacking energy: -71.657 Base-Backbone interact. energy: -0.682 local terms energy: -142.717724 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: 8.235 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -686.784835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.784835 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -200.345 Base-Backbone interact. energy: -2.159 local terms energy: -257.571087 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -58.810 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: 9 Temperature: 0.950000 Total energy: -627.463045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.463045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.463045 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -194.658 Base-Backbone interact. energy: -0.184 local terms energy: -240.633190 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -486.366525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.366525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.366525 (E_RNA) where: Base-Base interactions energy: -255.694 where: short stacking energy: -159.942 Base-Backbone interact. energy: 0.145 local terms energy: -230.817158 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -41.979 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: 9 Temperature: 1.050000 Total energy: -438.036630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.036630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.036630 (E_RNA) where: Base-Base interactions energy: -234.261 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.087 local terms energy: -203.688322 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -18.250 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -395.006422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.006422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.006422 (E_RNA) where: Base-Base interactions energy: -205.824 where: short stacking energy: -126.958 Base-Backbone interact. energy: -1.555 local terms energy: -187.627308 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -590.702698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702698 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -162.887 Base-Backbone interact. energy: -1.220 local terms energy: -197.459635 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -367.494847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.494847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.494847 (E_RNA) where: Base-Base interactions energy: -165.844 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.860 local terms energy: -200.790811 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -12.247 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -351.692029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.692029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.692029 (E_RNA) where: Base-Base interactions energy: -196.303 where: short stacking energy: -105.928 Base-Backbone interact. energy: -1.123 local terms energy: -154.265520 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -11.448 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -239.417505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.417505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.417505 (E_RNA) where: Base-Base interactions energy: -82.242 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.548 local terms energy: -156.628085 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -23.330 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -241.497907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.497907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.497907 (E_RNA) where: Base-Base interactions energy: -93.362 where: short stacking energy: -68.211 Base-Backbone interact. energy: 0.454 local terms energy: -148.589820 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -21.027 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -698.140770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.140770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.140770 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -193.411 Base-Backbone interact. energy: -2.764 local terms energy: -261.453946 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -53.141 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -639.872079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.872079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.872079 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -184.567 Base-Backbone interact. energy: -0.966 local terms energy: -225.179158 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -49.581 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.364648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.364648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.364648 (E_RNA) where: Base-Base interactions energy: -318.897 where: short stacking energy: -170.310 Base-Backbone interact. energy: -1.141 local terms energy: -207.326262 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -35.026 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -505.737325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.737325 (E_RNA) where: Base-Base interactions energy: -309.322 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.917 local terms energy: -195.498874 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -659.716147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.716147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.716147 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -189.189 Base-Backbone interact. energy: -1.433 local terms energy: -223.743220 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -45.241 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -388.049355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.049355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.049355 (E_RNA) where: Base-Base interactions energy: -208.866 where: short stacking energy: -133.177 Base-Backbone interact. energy: 0.065 local terms energy: -179.247935 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -20.296 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -397.675399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.675399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.675399 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -109.277 Base-Backbone interact. energy: -1.761 local terms energy: -182.733271 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -9.654 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: 10 Temperature: 1.250000 Total energy: -295.906706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.906706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.906706 (E_RNA) where: Base-Base interactions energy: -157.661 where: short stacking energy: -69.382 Base-Backbone interact. energy: 1.884 local terms energy: -140.129681 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: 9.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -219.530481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.530481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.530481 (E_RNA) where: Base-Base interactions energy: -97.962 where: short stacking energy: -79.072 Base-Backbone interact. energy: -1.563 local terms energy: -120.005297 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: 12.522 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -224.403135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.403135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.403135 (E_RNA) where: Base-Base interactions energy: -87.105 where: short stacking energy: -74.713 Base-Backbone interact. energy: -0.374 local terms energy: -136.924628 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -689.132706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.132706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.132706 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -226.035 Base-Backbone interact. energy: -2.329 local terms energy: -258.383060 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -642.731634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.731634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.731634 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -195.672 Base-Backbone interact. energy: 1.227 local terms energy: -251.421142 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -56.871 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -560.066323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066323 (E_RNA) where: Base-Base interactions energy: -341.176 where: short stacking energy: -182.603 Base-Backbone interact. energy: -0.865 local terms energy: -218.025152 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -657.472446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.472446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.472446 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -191.580 Base-Backbone interact. energy: -0.422 local terms energy: -227.196790 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -44.795 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -477.527936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.527936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.527936 (E_RNA) where: Base-Base interactions energy: -254.387 where: short stacking energy: -138.707 Base-Backbone interact. energy: -1.189 local terms energy: -221.952897 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -421.877334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.877334 (E_RNA) where: Base-Base interactions energy: -226.361 where: short stacking energy: -123.489 Base-Backbone interact. energy: -1.026 local terms energy: -194.490631 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -19.582 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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -337.607700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.607700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.607700 (E_RNA) where: Base-Base interactions energy: -157.602 where: short stacking energy: -80.595 Base-Backbone interact. energy: -2.377 local terms energy: -177.628063 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -31.675 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: 11 Temperature: 1.250000 Total energy: -374.268226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.268226 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -103.210 Base-Backbone interact. energy: 1.915 local terms energy: -185.475821 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -34.573 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -244.001633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.001633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.001633 (E_RNA) where: Base-Base interactions energy: -81.720 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.001 local terms energy: -162.280361 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -217.086785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.086785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.086785 (E_RNA) where: Base-Base interactions energy: -73.509 where: short stacking energy: -64.950 Base-Backbone interact. energy: -1.155 local terms energy: -142.422932 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.805 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -682.508489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.508489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.508489 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -197.112 Base-Backbone interact. energy: 0.825 local terms energy: -254.124011 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -53.137 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: 12 Temperature: 0.950000 Total energy: -660.869209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.869209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.869209 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -197.093 Base-Backbone interact. energy: -0.450 local terms energy: -250.841366 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -55.333 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -695.178689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.178689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.178689 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -196.491 Base-Backbone interact. energy: -0.391 local terms energy: -251.844357 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -54.116 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -556.446275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.446275 (E_RNA) where: Base-Base interactions energy: -321.161 where: short stacking energy: -168.122 Base-Backbone interact. energy: -1.487 local terms energy: -233.797968 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -53.128 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -462.600657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.600657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.600657 (E_RNA) where: Base-Base interactions energy: -251.214 where: short stacking energy: -150.011 Base-Backbone interact. energy: 1.909 local terms energy: -213.295604 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -28.514 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -389.016880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.016880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.016880 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.748 local terms energy: -190.310040 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -27.107 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: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -320.391874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.391874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.391874 (E_RNA) where: Base-Base interactions energy: -136.398 where: short stacking energy: -94.435 Base-Backbone interact. energy: 2.531 local terms energy: -186.525344 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -297.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.053839 (E_RNA) where: Base-Base interactions energy: -143.610 where: short stacking energy: -71.305 Base-Backbone interact. energy: 0.792 local terms energy: -154.236113 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -282.682352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.682352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.682352 (E_RNA) where: Base-Base interactions energy: -145.360 where: short stacking energy: -90.385 Base-Backbone interact. energy: 0.055 local terms energy: -137.376951 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -18.191 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: 12 Temperature: 1.350000 Total energy: -212.744466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.744466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.744466 (E_RNA) where: Base-Base interactions energy: -81.564 where: short stacking energy: -73.660 Base-Backbone interact. energy: 1.021 local terms energy: -132.202227 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: 5.237 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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -646.038241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.038241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.038241 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -208.642 Base-Backbone interact. energy: -1.039 local terms energy: -256.227751 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -48.377 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: 13 Temperature: 0.950000 Total energy: -672.180275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.180275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.180275 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -181.857 Base-Backbone interact. energy: 0.432 local terms energy: -244.802621 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -711.919054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.919054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.919054 (E_RNA) where: Base-Base interactions energy: -487.004 where: short stacking energy: -177.403 Base-Backbone interact. energy: -2.736 local terms energy: -222.179160 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -579.883892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883892 (E_RNA) where: Base-Base interactions energy: -349.570 where: short stacking energy: -177.727 Base-Backbone interact. energy: -0.880 local terms energy: -229.433237 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -44.800 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -430.781495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.781495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.781495 (E_RNA) where: Base-Base interactions energy: -232.550 where: short stacking energy: -135.100 Base-Backbone interact. energy: -1.198 local terms energy: -197.033258 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -31.403 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: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -395.933992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.933992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.933992 (E_RNA) where: Base-Base interactions energy: -202.810 where: short stacking energy: -135.841 Base-Backbone interact. energy: -1.596 local terms energy: -191.527601 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -32.206 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -278.494482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.494482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.494482 (E_RNA) where: Base-Base interactions energy: -128.086 where: short stacking energy: -86.860 Base-Backbone interact. energy: -1.564 local terms energy: -148.844452 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: 10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -295.617022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.617022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.617022 (E_RNA) where: Base-Base interactions energy: -147.962 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.301 local terms energy: -147.353508 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -235.136898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.136898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.136898 (E_RNA) where: Base-Base interactions energy: -92.128 where: short stacking energy: -50.947 Base-Backbone interact. energy: -0.077 local terms energy: -142.932466 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: 12.415 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -243.731861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.731861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.731861 (E_RNA) where: Base-Base interactions energy: -84.588 where: short stacking energy: -66.793 Base-Backbone interact. energy: -2.103 local terms energy: -157.040528 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: 1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -688.033771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.033771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.033771 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -202.568 Base-Backbone interact. energy: -1.834 local terms energy: -263.672120 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -52.993 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -639.003101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.003101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.003101 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -201.156 Base-Backbone interact. energy: -0.523 local terms energy: -244.100728 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -49.383 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -755.858261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.858261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.858261 (E_RNA) where: Base-Base interactions energy: -514.881 where: short stacking energy: -215.745 Base-Backbone interact. energy: -0.065 local terms energy: -240.913039 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -524.058716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.058716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.058716 (E_RNA) where: Base-Base interactions energy: -295.777 where: short stacking energy: -142.836 Base-Backbone interact. energy: -1.767 local terms energy: -226.514055 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -38.029 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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -455.801063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.801063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.801063 (E_RNA) where: Base-Base interactions energy: -268.463 where: short stacking energy: -138.522 Base-Backbone interact. energy: 2.021 local terms energy: -189.359460 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -404.041670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.041670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.041670 (E_RNA) where: Base-Base interactions energy: -207.345 where: short stacking energy: -133.264 Base-Backbone interact. energy: -2.621 local terms energy: -194.075820 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -19.525 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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -328.900340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.900340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.900340 (E_RNA) where: Base-Base interactions energy: -161.798 where: short stacking energy: -116.127 Base-Backbone interact. energy: -1.325 local terms energy: -165.776804 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -26.648 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -273.734632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.734632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.734632 (E_RNA) where: Base-Base interactions energy: -108.219 where: short stacking energy: -64.902 Base-Backbone interact. energy: -1.220 local terms energy: -164.295987 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: 1.288 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -306.786802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.786802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.786802 (E_RNA) where: Base-Base interactions energy: -167.064 where: short stacking energy: -77.163 Base-Backbone interact. energy: 0.414 local terms energy: -140.136774 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: 6.888 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -228.237978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.237978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.237978 (E_RNA) where: Base-Base interactions energy: -108.275 where: short stacking energy: -64.157 Base-Backbone interact. energy: -0.014 local terms energy: -119.948635 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 16.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -677.146657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.146657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.146657 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -182.533 Base-Backbone interact. energy: -0.062 local terms energy: -241.549317 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -53.256 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -770.684115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.684115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.684115 (E_RNA) where: Base-Base interactions energy: -532.584 where: short stacking energy: -216.311 Base-Backbone interact. energy: -2.365 local terms energy: -235.735168 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -55.364 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -607.697324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.697324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.697324 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -180.516 Base-Backbone interact. energy: -0.807 local terms energy: -228.173572 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -49.093 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -558.348711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348711 (E_RNA) where: Base-Base interactions energy: -334.663 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.453 local terms energy: -223.233063 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -38.537 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -505.370720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.370720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.370720 (E_RNA) where: Base-Base interactions energy: -290.245 where: short stacking energy: -139.549 Base-Backbone interact. energy: -1.132 local terms energy: -213.993773 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -356.440704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.440704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.440704 (E_RNA) where: Base-Base interactions energy: -163.081 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.539 local terms energy: -192.820810 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -14.783 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: 15 Temperature: 1.200000 Total energy: -399.715286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.715286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.715286 (E_RNA) where: Base-Base interactions energy: -201.158 where: short stacking energy: -128.250 Base-Backbone interact. energy: 0.053 local terms energy: -198.610545 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -25.790 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: 15 Temperature: 1.250000 Total energy: -362.677730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.677730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.677730 (E_RNA) where: Base-Base interactions energy: -181.714 where: short stacking energy: -97.430 Base-Backbone interact. energy: -0.962 local terms energy: -180.001775 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -228.000891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.000891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.000891 (E_RNA) where: Base-Base interactions energy: -80.175 where: short stacking energy: -66.421 Base-Backbone interact. energy: 0.041 local terms energy: -147.866986 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -1.175 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -214.727652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.727652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.727652 (E_RNA) where: Base-Base interactions energy: -60.422 where: short stacking energy: -58.570 Base-Backbone interact. energy: 1.468 local terms energy: -155.773985 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -813.198113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.198113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.198113 (E_RNA) where: Base-Base interactions energy: -542.964 where: short stacking energy: -229.508 Base-Backbone interact. energy: -1.020 local terms energy: -269.214298 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -64.678 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -645.972242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.972242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.972242 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -180.912 Base-Backbone interact. energy: 0.687 local terms energy: -225.488050 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -612.927702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.927702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927702 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -168.638 Base-Backbone interact. energy: -2.160 local terms energy: -246.181660 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -41.813 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: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -541.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896633 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -158.186 Base-Backbone interact. energy: -1.183 local terms energy: -208.157561 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -37.010 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: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -526.699980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.699980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.699980 (E_RNA) where: Base-Base interactions energy: -308.991 where: short stacking energy: -149.105 Base-Backbone interact. energy: -1.914 local terms energy: -215.795597 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -32.670 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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -354.172819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.172819 (E_RNA) where: Base-Base interactions energy: -171.497 where: short stacking energy: -100.483 Base-Backbone interact. energy: -0.068 local terms energy: -182.608118 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -373.030642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.030642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.030642 (E_RNA) where: Base-Base interactions energy: -201.291 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.141 local terms energy: -171.598478 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -9.177 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: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -324.859235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.859235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.859235 (E_RNA) where: Base-Base interactions energy: -175.450 where: short stacking energy: -80.074 Base-Backbone interact. energy: 1.900 local terms energy: -151.309890 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -5.502 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -218.426496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.426496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.426496 (E_RNA) where: Base-Base interactions energy: -65.217 where: short stacking energy: -56.008 Base-Backbone interact. energy: 1.127 local terms energy: -154.336857 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: 8.147 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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -216.010654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.010654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.010654 (E_RNA) where: Base-Base interactions energy: -78.952 where: short stacking energy: -55.261 Base-Backbone interact. energy: -0.578 local terms energy: -136.480145 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 0.834 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -820.586298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.586298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.586298 (E_RNA) where: Base-Base interactions energy: -558.465 where: short stacking energy: -221.183 Base-Backbone interact. energy: 2.100 local terms energy: -264.221842 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -713.278989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.278989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.278989 (E_RNA) where: Base-Base interactions energy: -451.509 where: short stacking energy: -219.286 Base-Backbone interact. energy: -1.449 local terms energy: -260.320374 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -61.205 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -627.914681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.914681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.914681 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -193.578 Base-Backbone interact. energy: 1.993 local terms energy: -228.240692 where: bonds (distance) C4'-P energy: -56.446 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -558.139064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139064 (E_RNA) where: Base-Base interactions energy: -337.321 where: short stacking energy: -154.589 Base-Backbone interact. energy: -1.754 local terms energy: -219.064092 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -525.837986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.837986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.837986 (E_RNA) where: Base-Base interactions energy: -319.550 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.279 local terms energy: -206.009322 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -427.681015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.681015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.681015 (E_RNA) where: Base-Base interactions energy: -237.213 where: short stacking energy: -120.407 Base-Backbone interact. energy: -0.841 local terms energy: -189.626484 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -351.567368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.567368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.567368 (E_RNA) where: Base-Base interactions energy: -173.404 where: short stacking energy: -92.191 Base-Backbone interact. energy: -1.329 local terms energy: -176.833542 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -318.396370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.396370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.396370 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -90.596 Base-Backbone interact. energy: 1.548 local terms energy: -158.799031 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -238.500470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.500470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.500470 (E_RNA) where: Base-Base interactions energy: -83.469 where: short stacking energy: -74.808 Base-Backbone interact. energy: 4.400 local terms energy: -159.431389 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -34.749 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: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -232.666506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.666506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.666506 (E_RNA) where: Base-Base interactions energy: -90.185 where: short stacking energy: -64.293 Base-Backbone interact. energy: -0.909 local terms energy: -141.572514 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: 6.366 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -828.882723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.882723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.882723 (E_RNA) where: Base-Base interactions energy: -572.058 where: short stacking energy: -235.025 Base-Backbone interact. energy: -0.130 local terms energy: -256.694364 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -60.851 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -699.128169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.128169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.128169 (E_RNA) where: Base-Base interactions energy: -450.752 where: short stacking energy: -205.967 Base-Backbone interact. energy: -1.233 local terms energy: -247.143677 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -594.255480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.255480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255480 (E_RNA) where: Base-Base interactions energy: -382.808 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.093 local terms energy: -211.354054 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -41.281 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: 18 Temperature: 1.050000 Total energy: -573.699170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699170 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.696 local terms energy: -232.023549 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -544.117436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.117436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117436 (E_RNA) where: Base-Base interactions energy: -329.851 where: short stacking energy: -136.204 Base-Backbone interact. energy: -1.403 local terms energy: -212.863372 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -432.347496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.347496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.347496 (E_RNA) where: Base-Base interactions energy: -242.681 where: short stacking energy: -124.777 Base-Backbone interact. energy: -1.002 local terms energy: -188.664947 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -25.007 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -447.223379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.223379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.223379 (E_RNA) where: Base-Base interactions energy: -255.729 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.301 local terms energy: -191.193176 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -19.190 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -339.810962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810962 (E_RNA) where: Base-Base interactions energy: -169.087 where: short stacking energy: -104.778 Base-Backbone interact. energy: 0.810 local terms energy: -171.534072 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -12.047 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -253.804008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.804008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.804008 (E_RNA) where: Base-Base interactions energy: -97.840 where: short stacking energy: -69.516 Base-Backbone interact. energy: -0.743 local terms energy: -155.221199 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -219.652548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.652548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.652548 (E_RNA) where: Base-Base interactions energy: -69.071 where: short stacking energy: -60.716 Base-Backbone interact. energy: -1.484 local terms energy: -149.097363 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: 4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -838.924054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.924054 (E_RNA) where: Base-Base interactions energy: -574.587 where: short stacking energy: -228.395 Base-Backbone interact. energy: -1.359 local terms energy: -262.978528 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -62.303 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: 19 Temperature: 0.950000 Total energy: -631.429619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.429619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.429619 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -180.254 Base-Backbone interact. energy: -1.088 local terms energy: -236.839627 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -664.894963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.894963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.894963 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -202.874 Base-Backbone interact. energy: -2.565 local terms energy: -235.608719 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -45.938 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -561.324687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324687 (E_RNA) where: Base-Base interactions energy: -341.488 where: short stacking energy: -152.451 Base-Backbone interact. energy: -1.595 local terms energy: -218.242136 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -534.066624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066624 (E_RNA) where: Base-Base interactions energy: -340.488 where: short stacking energy: -176.091 Base-Backbone interact. energy: -1.203 local terms energy: -192.375896 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -504.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842670 (E_RNA) where: Base-Base interactions energy: -303.483 where: short stacking energy: -140.553 Base-Backbone interact. energy: 0.960 local terms energy: -202.320300 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -23.237 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -424.628669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.628669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.628669 (E_RNA) where: Base-Base interactions energy: -233.663 where: short stacking energy: -124.379 Base-Backbone interact. energy: -1.256 local terms energy: -189.709841 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -32.097 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: 19 Temperature: 1.250000 Total energy: -343.308215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.308215 (E_RNA) where: Base-Base interactions energy: -172.981 where: short stacking energy: -103.289 Base-Backbone interact. energy: 0.136 local terms energy: -170.463447 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -19.388 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -247.959767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.959767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.959767 (E_RNA) where: Base-Base interactions energy: -105.016 where: short stacking energy: -62.595 Base-Backbone interact. energy: -0.356 local terms energy: -142.586818 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: 4.132 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -208.532292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.532292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.532292 (E_RNA) where: Base-Base interactions energy: -78.020 where: short stacking energy: -60.774 Base-Backbone interact. energy: -1.518 local terms energy: -128.994281 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: 2.050 tors. eta vs tors. theta energy: 8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -827.690112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.690112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.690112 (E_RNA) where: Base-Base interactions energy: -572.972 where: short stacking energy: -234.648 Base-Backbone interact. energy: -0.077 local terms energy: -254.641033 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -64.669 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -651.962060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.962060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.962060 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -188.756 Base-Backbone interact. energy: 0.084 local terms energy: -244.798319 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -60.888 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -679.607471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.607471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.607471 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -184.021 Base-Backbone interact. energy: -2.186 local terms energy: -236.595032 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -47.886 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -557.911334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911334 (E_RNA) where: Base-Base interactions energy: -328.327 where: short stacking energy: -151.771 Base-Backbone interact. energy: -2.038 local terms energy: -227.545624 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -34.544 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -563.709070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709070 (E_RNA) where: Base-Base interactions energy: -352.159 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.640 local terms energy: -210.910642 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -31.350 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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -516.604411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.604411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.604411 (E_RNA) where: Base-Base interactions energy: -333.050 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.400 local terms energy: -183.154734 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -34.472 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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -424.645455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.645455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.645455 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -111.587 Base-Backbone interact. energy: -2.849 local terms energy: -177.266384 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -330.230956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.230956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.230956 (E_RNA) where: Base-Base interactions energy: -174.433 where: short stacking energy: -94.968 Base-Backbone interact. energy: 2.873 local terms energy: -158.670615 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -18.592 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: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -245.747352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.747352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.747352 (E_RNA) where: Base-Base interactions energy: -112.674 where: short stacking energy: -48.009 Base-Backbone interact. energy: 5.643 local terms energy: -138.715915 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: 9.988 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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -225.940916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.940916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.940916 (E_RNA) where: Base-Base interactions energy: -82.035 where: short stacking energy: -67.356 Base-Backbone interact. energy: 0.865 local terms energy: -144.770897 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: 5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -829.801764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.801764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.801764 (E_RNA) where: Base-Base interactions energy: -574.945 where: short stacking energy: -219.956 Base-Backbone interact. energy: 0.338 local terms energy: -255.194462 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -59.644 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -699.456008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.456008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.456008 (E_RNA) where: Base-Base interactions energy: -454.231 where: short stacking energy: -183.432 Base-Backbone interact. energy: -2.915 local terms energy: -242.309848 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -50.023 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: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -623.728515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.728515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.728515 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -164.965 Base-Backbone interact. energy: -1.617 local terms energy: -232.224213 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -603.041146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041146 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -176.960 Base-Backbone interact. energy: 2.099 local terms energy: -210.968202 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -28.778 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -569.958634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958634 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -171.556 Base-Backbone interact. energy: 3.535 local terms energy: -218.348060 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -507.510207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510207 (E_RNA) where: Base-Base interactions energy: -328.371 where: short stacking energy: -138.957 Base-Backbone interact. energy: -1.127 local terms energy: -178.012485 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -447.435185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.435185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.435185 (E_RNA) where: Base-Base interactions energy: -264.825 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.614 local terms energy: -181.995596 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -339.073795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.073795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.073795 (E_RNA) where: Base-Base interactions energy: -178.690 where: short stacking energy: -90.673 Base-Backbone interact. energy: -2.782 local terms energy: -157.601417 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -309.340076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.340076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.340076 (E_RNA) where: Base-Base interactions energy: -144.684 where: short stacking energy: -75.781 Base-Backbone interact. energy: -0.761 local terms energy: -163.894615 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -8.200 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -234.510062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.510062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.510062 (E_RNA) where: Base-Base interactions energy: -118.809 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.929 local terms energy: -114.771490 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -825.904892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.904892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.904892 (E_RNA) where: Base-Base interactions energy: -558.374 where: short stacking energy: -218.993 Base-Backbone interact. energy: -0.866 local terms energy: -266.664958 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -701.707417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.707417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.707417 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -202.207 Base-Backbone interact. energy: -1.355 local terms energy: -253.914202 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -675.664242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.664242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.664242 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -187.422 Base-Backbone interact. energy: -1.560 local terms energy: -230.993026 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -595.618296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.618296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.618296 (E_RNA) where: Base-Base interactions energy: -368.013 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.388 local terms energy: -227.217158 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -578.309262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309262 (E_RNA) where: Base-Base interactions energy: -369.672 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.420 local terms energy: -208.217599 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -41.725 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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -480.153223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.153223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.153223 (E_RNA) where: Base-Base interactions energy: -293.377 where: short stacking energy: -171.109 Base-Backbone interact. energy: -1.203 local terms energy: -185.573612 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -37.527 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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -423.505251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.505251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.505251 (E_RNA) where: Base-Base interactions energy: -242.217 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.673 local terms energy: -180.615224 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -372.828916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.828916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.828916 (E_RNA) where: Base-Base interactions energy: -184.671 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.911 local terms energy: -187.246801 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -15.940 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -327.280064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.280064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.280064 (E_RNA) where: Base-Base interactions energy: -163.965 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.555 local terms energy: -162.759637 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -10.071 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -286.217046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.217046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.217046 (E_RNA) where: Base-Base interactions energy: -135.086 where: short stacking energy: -74.806 Base-Backbone interact. energy: 1.352 local terms energy: -152.483293 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: 11.094 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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -825.792799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.792799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.792799 (E_RNA) where: Base-Base interactions energy: -574.723 where: short stacking energy: -227.676 Base-Backbone interact. energy: 1.666 local terms energy: -252.736249 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -56.671 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -702.393961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.393961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.393961 (E_RNA) where: Base-Base interactions energy: -477.093 where: short stacking energy: -200.745 Base-Backbone interact. energy: -3.289 local terms energy: -222.012792 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -696.850860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.850860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.850860 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -190.168 Base-Backbone interact. energy: -1.453 local terms energy: -254.409502 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -50.171 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: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -576.392950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392950 (E_RNA) where: Base-Base interactions energy: -355.343 where: short stacking energy: -149.194 Base-Backbone interact. energy: -1.722 local terms energy: -219.327520 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -578.141883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141883 (E_RNA) where: Base-Base interactions energy: -355.673 where: short stacking energy: -171.762 Base-Backbone interact. energy: 1.510 local terms energy: -223.979354 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -43.182 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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -490.591702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.591702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.591702 (E_RNA) where: Base-Base interactions energy: -295.425 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.485 local terms energy: -194.681816 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -439.032640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.032640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.032640 (E_RNA) where: Base-Base interactions energy: -242.346 where: short stacking energy: -125.845 Base-Backbone interact. energy: -1.740 local terms energy: -194.946670 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -358.110946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.110946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.110946 (E_RNA) where: Base-Base interactions energy: -180.897 where: short stacking energy: -96.435 Base-Backbone interact. energy: 1.317 local terms energy: -178.530288 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -1.255 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: 23 Temperature: 1.300000 Total energy: -366.655708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.655708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.655708 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -91.422 Base-Backbone interact. energy: -1.040 local terms energy: -155.329657 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -269.818742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.818742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.818742 (E_RNA) where: Base-Base interactions energy: -126.796 where: short stacking energy: -71.988 Base-Backbone interact. energy: -1.634 local terms energy: -141.388856 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: 7.122 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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -821.061956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.061956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.061956 (E_RNA) where: Base-Base interactions energy: -556.272 where: short stacking energy: -245.131 Base-Backbone interact. energy: -0.034 local terms energy: -264.755425 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -726.889108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.889108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.889108 (E_RNA) where: Base-Base interactions energy: -482.230 where: short stacking energy: -201.880 Base-Backbone interact. energy: -2.300 local terms energy: -242.359467 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -52.993 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -721.363749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.363749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.363749 (E_RNA) where: Base-Base interactions energy: -466.027 where: short stacking energy: -193.559 Base-Backbone interact. energy: -1.984 local terms energy: -253.353385 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -559.796738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.796738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796738 (E_RNA) where: Base-Base interactions energy: -341.101 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.708 local terms energy: -217.988042 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -610.290160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.290160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.290160 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -178.944 Base-Backbone interact. energy: -3.381 local terms energy: -217.702356 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -455.641706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.641706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.641706 (E_RNA) where: Base-Base interactions energy: -273.184 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.368 local terms energy: -182.089807 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -420.339622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.339622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.339622 (E_RNA) where: Base-Base interactions energy: -231.200 where: short stacking energy: -140.537 Base-Backbone interact. energy: -1.876 local terms energy: -187.263927 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -24.126 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -457.984776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.984776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.984776 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.399 local terms energy: -186.932721 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -32.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -403.183190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.183190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.183190 (E_RNA) where: Base-Base interactions energy: -246.513 where: short stacking energy: -102.635 Base-Backbone interact. energy: 2.528 local terms energy: -159.198501 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -269.982747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.982747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.982747 (E_RNA) where: Base-Base interactions energy: -128.894 where: short stacking energy: -76.124 Base-Backbone interact. energy: -2.086 local terms energy: -139.001947 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: 6.154 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -847.428560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.428560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.428560 (E_RNA) where: Base-Base interactions energy: -567.219 where: short stacking energy: -252.610 Base-Backbone interact. energy: -0.937 local terms energy: -279.272857 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -67.898 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -758.268484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.268484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.268484 (E_RNA) where: Base-Base interactions energy: -503.834 where: short stacking energy: -195.175 Base-Backbone interact. energy: -1.727 local terms energy: -252.707743 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -723.592253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.592253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.592253 (E_RNA) where: Base-Base interactions energy: -490.008 where: short stacking energy: -193.479 Base-Backbone interact. energy: -0.167 local terms energy: -233.416935 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -674.203835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.203835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.203835 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -215.510 Base-Backbone interact. energy: -1.259 local terms energy: -231.629475 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -541.990366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990366 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -158.644 Base-Backbone interact. energy: 1.346 local terms energy: -201.705915 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -483.530669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.530669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.530669 (E_RNA) where: Base-Base interactions energy: -279.760 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.989 local terms energy: -202.782371 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -435.286832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.286832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.286832 (E_RNA) where: Base-Base interactions energy: -248.947 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.536 local terms energy: -185.803143 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -500.489787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.489787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489787 (E_RNA) where: Base-Base interactions energy: -306.013 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.477 local terms energy: -193.999855 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -13.115 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: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -414.425404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.425404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.425404 (E_RNA) where: Base-Base interactions energy: -244.257 where: short stacking energy: -108.666 Base-Backbone interact. energy: 4.201 local terms energy: -174.369671 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -14.239 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -297.797194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.797194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.797194 (E_RNA) where: Base-Base interactions energy: -157.681 where: short stacking energy: -77.595 Base-Backbone interact. energy: -0.434 local terms energy: -139.682147 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -27.432 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -857.005221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.005221 (E_RNA) where: Base-Base interactions energy: -579.889 where: short stacking energy: -249.186 Base-Backbone interact. energy: -0.459 local terms energy: -276.657800 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -70.330 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -750.791905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.791905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.791905 (E_RNA) where: Base-Base interactions energy: -495.639 where: short stacking energy: -209.429 Base-Backbone interact. energy: -3.308 local terms energy: -251.844797 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -735.432090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.432090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.432090 (E_RNA) where: Base-Base interactions energy: -494.303 where: short stacking energy: -199.272 Base-Backbone interact. energy: 0.452 local terms energy: -241.581040 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.224 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -669.381777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.381777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.381777 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -213.291 Base-Backbone interact. energy: 0.183 local terms energy: -240.488082 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -523.958983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.958983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.958983 (E_RNA) where: Base-Base interactions energy: -316.956 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.977 local terms energy: -206.025855 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -46.120 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -464.592572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.592572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.592572 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -129.325 Base-Backbone interact. energy: 0.984 local terms energy: -203.969855 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -33.035 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -591.984515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984515 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.692 local terms energy: -211.395308 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -35.532 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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -401.029901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.029901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.029901 (E_RNA) where: Base-Base interactions energy: -233.245 where: short stacking energy: -116.121 Base-Backbone interact. energy: 0.655 local terms energy: -168.440425 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -317.166165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.166165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.166165 (E_RNA) where: Base-Base interactions energy: -163.213 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.907 local terms energy: -153.046008 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -335.144295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.144295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.144295 (E_RNA) where: Base-Base interactions energy: -191.890 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.351 local terms energy: -142.903234 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -838.650835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.650835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.650835 (E_RNA) where: Base-Base interactions energy: -563.184 where: short stacking energy: -245.851 Base-Backbone interact. energy: 0.351 local terms energy: -275.818581 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -755.895848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.895848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.895848 (E_RNA) where: Base-Base interactions energy: -511.329 where: short stacking energy: -230.484 Base-Backbone interact. energy: -0.050 local terms energy: -244.516666 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -65.425 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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -746.020338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.020338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.020338 (E_RNA) where: Base-Base interactions energy: -502.120 where: short stacking energy: -223.831 Base-Backbone interact. energy: -0.479 local terms energy: -243.421336 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -62.944 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -696.601444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.601444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.601444 (E_RNA) where: Base-Base interactions energy: -461.278 where: short stacking energy: -227.791 Base-Backbone interact. energy: -1.649 local terms energy: -233.674732 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -61.236 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: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -578.932057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932057 (E_RNA) where: Base-Base interactions energy: -351.945 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.659 local terms energy: -226.327803 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -613.530501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.530501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.530501 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -162.469 Base-Backbone interact. energy: 0.560 local terms energy: -212.583930 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -44.144 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -484.753260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.753260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.753260 (E_RNA) where: Base-Base interactions energy: -291.068 where: short stacking energy: -130.245 Base-Backbone interact. energy: -1.561 local terms energy: -192.124103 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -378.562462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.562462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.562462 (E_RNA) where: Base-Base interactions energy: -199.805 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.463 local terms energy: -178.294011 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -304.553526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.553526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.553526 (E_RNA) where: Base-Base interactions energy: -139.555 where: short stacking energy: -79.276 Base-Backbone interact. energy: 2.827 local terms energy: -167.825087 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -30.733 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: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -283.590025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.590025 (E_RNA) where: Base-Base interactions energy: -116.619 where: short stacking energy: -59.194 Base-Backbone interact. energy: 2.745 local terms energy: -169.715875 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -855.389415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.389415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.389415 (E_RNA) where: Base-Base interactions energy: -587.746 where: short stacking energy: -264.255 Base-Backbone interact. energy: -1.282 local terms energy: -266.361415 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -742.258675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.258675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.258675 (E_RNA) where: Base-Base interactions energy: -502.937 where: short stacking energy: -208.684 Base-Backbone interact. energy: -0.198 local terms energy: -239.123679 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -58.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -726.367122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.367122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.367122 (E_RNA) where: Base-Base interactions energy: -454.730 where: short stacking energy: -221.266 Base-Backbone interact. energy: 0.860 local terms energy: -272.497271 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -65.939 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: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -675.768105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.768105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.768105 (E_RNA) where: Base-Base interactions energy: -465.521 where: short stacking energy: -176.869 Base-Backbone interact. energy: -1.583 local terms energy: -208.664128 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -41.137 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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -653.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.531985 (E_RNA) where: Base-Base interactions energy: -416.543 where: short stacking energy: -184.751 Base-Backbone interact. energy: -1.132 local terms energy: -235.856634 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -51.065 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -533.714881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.714881 (E_RNA) where: Base-Base interactions energy: -335.930 where: short stacking energy: -154.909 Base-Backbone interact. energy: -2.197 local terms energy: -195.588026 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -539.885692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.885692 (E_RNA) where: Base-Base interactions energy: -342.004 where: short stacking energy: -161.269 Base-Backbone interact. energy: 0.719 local terms energy: -198.600794 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -355.573661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.573661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.573661 (E_RNA) where: Base-Base interactions energy: -189.756 where: short stacking energy: -98.336 Base-Backbone interact. energy: 0.462 local terms energy: -166.279853 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -10.512 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -346.904641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.904641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.904641 (E_RNA) where: Base-Base interactions energy: -172.739 where: short stacking energy: -89.168 Base-Backbone interact. energy: -3.882 local terms energy: -170.283033 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -271.228562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.228562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.228562 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -73.449 Base-Backbone interact. energy: -1.416 local terms energy: -141.935294 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: 13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -870.246724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.246724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.246724 (E_RNA) where: Base-Base interactions energy: -594.673 where: short stacking energy: -249.329 Base-Backbone interact. energy: -0.085 local terms energy: -275.489141 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -762.283721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.283721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.283721 (E_RNA) where: Base-Base interactions energy: -516.762 where: short stacking energy: -206.537 Base-Backbone interact. energy: -1.704 local terms energy: -243.818168 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -721.419897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.419897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.419897 (E_RNA) where: Base-Base interactions energy: -460.645 where: short stacking energy: -224.131 Base-Backbone interact. energy: -1.304 local terms energy: -259.470193 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -741.659392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.659392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.659392 (E_RNA) where: Base-Base interactions energy: -500.599 where: short stacking energy: -219.113 Base-Backbone interact. energy: -0.382 local terms energy: -240.678468 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -62.923 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -627.557782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.557782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.557782 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -176.187 Base-Backbone interact. energy: -1.652 local terms energy: -221.436902 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -50.300 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -596.561489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561489 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -183.656 Base-Backbone interact. energy: 0.548 local terms energy: -205.859429 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -463.350517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.350517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.350517 (E_RNA) where: Base-Base interactions energy: -259.993 where: short stacking energy: -137.433 Base-Backbone interact. energy: -1.385 local terms energy: -201.972309 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -378.502580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502580 (E_RNA) where: Base-Base interactions energy: -212.211 where: short stacking energy: -113.778 Base-Backbone interact. energy: -0.754 local terms energy: -165.537455 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -11.940 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: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -335.373717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.373717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.373717 (E_RNA) where: Base-Base interactions energy: -164.576 where: short stacking energy: -91.601 Base-Backbone interact. energy: -0.890 local terms energy: -169.907314 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -280.875723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.875723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.875723 (E_RNA) where: Base-Base interactions energy: -116.279 where: short stacking energy: -72.644 Base-Backbone interact. energy: 4.059 local terms energy: -168.655050 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -3.825 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -864.526093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.526093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.526093 (E_RNA) where: Base-Base interactions energy: -592.849 where: short stacking energy: -268.643 Base-Backbone interact. energy: 2.348 local terms energy: -274.025223 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -69.521 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -725.177185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.177185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.177185 (E_RNA) where: Base-Base interactions energy: -479.477 where: short stacking energy: -201.674 Base-Backbone interact. energy: -1.742 local terms energy: -243.958448 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -59.420 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: 30 Temperature: 1.000000 Total energy: -789.723769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.723769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.723769 (E_RNA) where: Base-Base interactions energy: -549.376 where: short stacking energy: -220.832 Base-Backbone interact. energy: -0.668 local terms energy: -239.679616 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -703.229684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.229684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.229684 (E_RNA) where: Base-Base interactions energy: -460.189 where: short stacking energy: -220.437 Base-Backbone interact. energy: -1.101 local terms energy: -241.939740 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -60.935 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -649.687310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.687310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.687310 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -187.385 Base-Backbone interact. energy: -1.506 local terms energy: -219.334855 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -39.401 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -613.338768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.338768 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -187.740 Base-Backbone interact. energy: -0.785 local terms energy: -217.663133 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -404.834695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.834695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.834695 (E_RNA) where: Base-Base interactions energy: -241.724 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.497 local terms energy: -162.613593 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -382.654455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.654455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.654455 (E_RNA) where: Base-Base interactions energy: -207.247 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.369 local terms energy: -175.038341 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -368.893109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.893109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.893109 (E_RNA) where: Base-Base interactions energy: -192.175 where: short stacking energy: -111.296 Base-Backbone interact. energy: -1.383 local terms energy: -175.334570 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -265.599649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.599649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.599649 (E_RNA) where: Base-Base interactions energy: -110.357 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.540 local terms energy: -154.702068 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: 0.018 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -872.325077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.325077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.325077 (E_RNA) where: Base-Base interactions energy: -585.579 where: short stacking energy: -245.327 Base-Backbone interact. energy: 1.331 local terms energy: -288.077856 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -70.149 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -849.099425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.099425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.099425 (E_RNA) where: Base-Base interactions energy: -577.694 where: short stacking energy: -241.088 Base-Backbone interact. energy: -0.053 local terms energy: -271.353219 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -71.943 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -731.713752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.713752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.713752 (E_RNA) where: Base-Base interactions energy: -500.367 where: short stacking energy: -187.358 Base-Backbone interact. energy: -2.119 local terms energy: -229.227661 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -724.385713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.385713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.385713 (E_RNA) where: Base-Base interactions energy: -460.823 where: short stacking energy: -235.073 Base-Backbone interact. energy: 0.689 local terms energy: -264.251467 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -629.628195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.628195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.628195 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -189.792 Base-Backbone interact. energy: -1.358 local terms energy: -221.378201 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -47.859 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -608.328042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.328042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.328042 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -190.185 Base-Backbone interact. energy: 2.592 local terms energy: -225.693571 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -51.769 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -423.446676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.446676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.446676 (E_RNA) where: Base-Base interactions energy: -234.123 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.854 local terms energy: -188.469124 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -374.853635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.853635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.853635 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -110.082 Base-Backbone interact. energy: 0.209 local terms energy: -173.021587 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -362.099050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.099050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.099050 (E_RNA) where: Base-Base interactions energy: -196.048 where: short stacking energy: -101.128 Base-Backbone interact. energy: -1.080 local terms energy: -164.971136 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -202.495309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.495309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.495309 (E_RNA) where: Base-Base interactions energy: -58.718 where: short stacking energy: -48.712 Base-Backbone interact. energy: -2.437 local terms energy: -141.339889 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: 13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -853.150761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.150761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.150761 (E_RNA) where: Base-Base interactions energy: -591.515 where: short stacking energy: -253.910 Base-Backbone interact. energy: -0.076 local terms energy: -261.559617 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -72.453 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -857.419801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.419801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.419801 (E_RNA) where: Base-Base interactions energy: -578.929 where: short stacking energy: -270.619 Base-Backbone interact. energy: -0.888 local terms energy: -277.603090 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -80.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -740.553716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.553716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.553716 (E_RNA) where: Base-Base interactions energy: -504.714 where: short stacking energy: -197.734 Base-Backbone interact. energy: -1.605 local terms energy: -234.235177 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -748.201612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.201612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.201612 (E_RNA) where: Base-Base interactions energy: -484.444 where: short stacking energy: -225.283 Base-Backbone interact. energy: -0.984 local terms energy: -262.773436 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -66.978 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -618.427594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.427594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.427594 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -182.089 Base-Backbone interact. energy: 0.012 local terms energy: -213.430270 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -47.953 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -619.027718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.027718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.027718 (E_RNA) where: Base-Base interactions energy: -397.525 where: short stacking energy: -191.765 Base-Backbone interact. energy: -2.068 local terms energy: -219.434934 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -399.493385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.493385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.493385 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -119.001 Base-Backbone interact. energy: 3.728 local terms energy: -187.691660 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -382.772981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.772981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.772981 (E_RNA) where: Base-Base interactions energy: -186.822 where: short stacking energy: -99.897 Base-Backbone interact. energy: 0.346 local terms energy: -196.296948 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -376.278536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278536 (E_RNA) where: Base-Base interactions energy: -202.984 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.158 local terms energy: -173.137152 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -20.199 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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -236.117173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.117173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.117173 (E_RNA) where: Base-Base interactions energy: -85.169 where: short stacking energy: -64.526 Base-Backbone interact. energy: -0.569 local terms energy: -150.378535 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: 6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -866.004709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.004709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.004709 (E_RNA) where: Base-Base interactions energy: -598.639 where: short stacking energy: -239.696 Base-Backbone interact. energy: 0.455 local terms energy: -267.820995 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -69.071 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -864.661801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.661801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.661801 (E_RNA) where: Base-Base interactions energy: -589.445 where: short stacking energy: -263.568 Base-Backbone interact. energy: -0.103 local terms energy: -275.114649 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -77.980 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -717.261549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.261549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.261549 (E_RNA) where: Base-Base interactions energy: -485.441 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.579 local terms energy: -231.241545 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -744.232531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.232531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.232531 (E_RNA) where: Base-Base interactions energy: -474.801 where: short stacking energy: -209.014 Base-Backbone interact. energy: -1.405 local terms energy: -268.026444 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -70.421 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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -662.326935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.326935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.326935 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -182.300 Base-Backbone interact. energy: 0.334 local terms energy: -217.080440 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -49.669 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -602.578140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.578140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.578140 (E_RNA) where: Base-Base interactions energy: -375.713 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.511 local terms energy: -226.354227 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -53.525 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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -453.386459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.386459 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -132.224 Base-Backbone interact. energy: -1.534 local terms energy: -193.258474 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -21.109 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -422.700736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.700736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.700736 (E_RNA) where: Base-Base interactions energy: -238.731 where: short stacking energy: -108.282 Base-Backbone interact. energy: -3.343 local terms energy: -180.627362 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -22.996 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -374.868871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.868871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.868871 (E_RNA) where: Base-Base interactions energy: -210.580 where: short stacking energy: -113.133 Base-Backbone interact. energy: -1.101 local terms energy: -163.188072 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -227.347110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.347110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.347110 (E_RNA) where: Base-Base interactions energy: -68.141 where: short stacking energy: -59.513 Base-Backbone interact. energy: -0.774 local terms energy: -158.432628 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -865.128143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.128143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.128143 (E_RNA) where: Base-Base interactions energy: -579.803 where: short stacking energy: -254.279 Base-Backbone interact. energy: -1.287 local terms energy: -284.038468 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -78.790 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -836.509806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.509806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.509806 (E_RNA) where: Base-Base interactions energy: -569.829 where: short stacking energy: -249.779 Base-Backbone interact. energy: -0.288 local terms energy: -266.392941 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -72.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -761.230040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.230040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.230040 (E_RNA) where: Base-Base interactions energy: -495.466 where: short stacking energy: -217.835 Base-Backbone interact. energy: -1.934 local terms energy: -263.830129 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -70.592 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -707.163686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.163686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.163686 (E_RNA) where: Base-Base interactions energy: -465.162 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.955 local terms energy: -241.046631 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -669.507816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.507816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.507816 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.434 local terms energy: -228.309395 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -610.564196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.564196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.564196 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -184.434 Base-Backbone interact. energy: -0.909 local terms energy: -230.368599 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -438.944431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.944431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.944431 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.221 local terms energy: -194.797447 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -22.365 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -457.402933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.402933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.402933 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -123.069 Base-Backbone interact. energy: 0.490 local terms energy: -192.906566 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -29.604 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -356.532211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.532211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.532211 (E_RNA) where: Base-Base interactions energy: -180.048 where: short stacking energy: -97.190 Base-Backbone interact. energy: -0.328 local terms energy: -176.156288 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -13.568 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: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -209.066537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.066537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.066537 (E_RNA) where: Base-Base interactions energy: -64.865 where: short stacking energy: -61.351 Base-Backbone interact. energy: 1.546 local terms energy: -145.747272 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -889.571903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.571903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.571903 (E_RNA) where: Base-Base interactions energy: -604.707 where: short stacking energy: -274.006 Base-Backbone interact. energy: -0.165 local terms energy: -284.699499 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -83.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -836.431268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.431268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.431268 (E_RNA) where: Base-Base interactions energy: -575.684 where: short stacking energy: -232.012 Base-Backbone interact. energy: 0.751 local terms energy: -261.498709 where: bonds (distance) C4'-P energy: -51.115 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -773.296506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.296506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.296506 (E_RNA) where: Base-Base interactions energy: -509.296 where: short stacking energy: -236.622 Base-Backbone interact. energy: -0.883 local terms energy: -263.117827 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -72.301 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -711.625109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.625109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.625109 (E_RNA) where: Base-Base interactions energy: -469.921 where: short stacking energy: -195.796 Base-Backbone interact. energy: -0.652 local terms energy: -241.051818 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -56.707 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -644.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.883342 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -175.082 Base-Backbone interact. energy: -1.524 local terms energy: -228.843448 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -42.391 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -625.210210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.210210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.210210 (E_RNA) where: Base-Base interactions energy: -387.253 where: short stacking energy: -191.231 Base-Backbone interact. energy: -0.922 local terms energy: -237.035063 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -48.869 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -431.659794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.659794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.659794 (E_RNA) where: Base-Base interactions energy: -239.725 where: short stacking energy: -116.219 Base-Backbone interact. energy: 4.452 local terms energy: -196.387118 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -472.401603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.401603 (E_RNA) where: Base-Base interactions energy: -288.692 where: short stacking energy: -140.601 Base-Backbone interact. energy: 0.650 local terms energy: -184.359614 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -346.657092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.657092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.657092 (E_RNA) where: Base-Base interactions energy: -182.172 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.694 local terms energy: -163.790974 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -229.358181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.358181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.358181 (E_RNA) where: Base-Base interactions energy: -97.167 where: short stacking energy: -59.480 Base-Backbone interact. energy: 3.148 local terms energy: -135.339456 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: 14.861 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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -896.755628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.755628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.755628 (E_RNA) where: Base-Base interactions energy: -612.220 where: short stacking energy: -263.917 Base-Backbone interact. energy: -0.500 local terms energy: -284.035131 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -77.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -866.642110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.642110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.642110 (E_RNA) where: Base-Base interactions energy: -594.668 where: short stacking energy: -253.031 Base-Backbone interact. energy: -0.678 local terms energy: -271.296015 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -70.184 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -740.908041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.908041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.908041 (E_RNA) where: Base-Base interactions energy: -493.790 where: short stacking energy: -196.085 Base-Backbone interact. energy: -0.008 local terms energy: -247.109906 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -750.828231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.828231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.828231 (E_RNA) where: Base-Base interactions energy: -492.035 where: short stacking energy: -225.474 Base-Backbone interact. energy: 0.354 local terms energy: -259.147159 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -65.706 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -657.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.097215 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -181.658 Base-Backbone interact. energy: -0.594 local terms energy: -246.699672 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -615.843705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.843705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.843705 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -156.385 Base-Backbone interact. energy: 1.863 local terms energy: -229.884208 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -553.288229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.288229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288229 (E_RNA) where: Base-Base interactions energy: -358.316 where: short stacking energy: -168.244 Base-Backbone interact. energy: -2.423 local terms energy: -192.549916 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -33.996 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -479.435024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.435024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.435024 (E_RNA) where: Base-Base interactions energy: -285.655 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.471 local terms energy: -193.309598 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -332.866926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.866926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.866926 (E_RNA) where: Base-Base interactions energy: -184.985 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.691 local terms energy: -147.191439 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -16.553 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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -257.442331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.442331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.442331 (E_RNA) where: Base-Base interactions energy: -117.723 where: short stacking energy: -72.526 Base-Backbone interact. energy: -1.081 local terms energy: -138.638286 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -876.675632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.675632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.675632 (E_RNA) where: Base-Base interactions energy: -605.821 where: short stacking energy: -264.097 Base-Backbone interact. energy: -0.194 local terms energy: -270.660476 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -78.914 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -887.665875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.665875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.665875 (E_RNA) where: Base-Base interactions energy: -604.369 where: short stacking energy: -266.667 Base-Backbone interact. energy: -0.507 local terms energy: -282.789317 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -78.560 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -723.334885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.334885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.334885 (E_RNA) where: Base-Base interactions energy: -488.239 where: short stacking energy: -219.658 Base-Backbone interact. energy: 0.838 local terms energy: -235.933304 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -60.974 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -744.351971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.351971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.351971 (E_RNA) where: Base-Base interactions energy: -493.921 where: short stacking energy: -233.701 Base-Backbone interact. energy: 1.853 local terms energy: -252.283837 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -70.045 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -615.381355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.381355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.381355 (E_RNA) where: Base-Base interactions energy: -389.136 where: short stacking energy: -168.012 Base-Backbone interact. energy: -1.254 local terms energy: -224.991854 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -663.423304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.423304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.423304 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -183.934 Base-Backbone interact. energy: -2.564 local terms energy: -224.910004 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -52.634 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -597.100840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100840 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -164.579 Base-Backbone interact. energy: 0.694 local terms energy: -204.065349 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -408.622753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.622753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.622753 (E_RNA) where: Base-Base interactions energy: -226.518 where: short stacking energy: -108.994 Base-Backbone interact. energy: 1.000 local terms energy: -183.104096 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -350.014786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.014786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.014786 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.546 local terms energy: -146.268998 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.309 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -313.276639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.276639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.276639 (E_RNA) where: Base-Base interactions energy: -157.131 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.973 local terms energy: -155.172615 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -897.163189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.163189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.163189 (E_RNA) where: Base-Base interactions energy: -608.438 where: short stacking energy: -259.669 Base-Backbone interact. energy: -0.993 local terms energy: -287.732923 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -82.611 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -871.553212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.553212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.553212 (E_RNA) where: Base-Base interactions energy: -598.921 where: short stacking energy: -263.818 Base-Backbone interact. energy: 0.503 local terms energy: -273.135416 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -82.146 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -713.374358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.374358 (E_RNA) where: Base-Base interactions energy: -481.721 where: short stacking energy: -209.042 Base-Backbone interact. energy: -2.759 local terms energy: -228.894283 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -54.606 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -728.314823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.314823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.314823 (E_RNA) where: Base-Base interactions energy: -466.608 where: short stacking energy: -228.432 Base-Backbone interact. energy: -1.272 local terms energy: -260.434928 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -67.810 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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -643.146611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.146611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.146611 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -181.461 Base-Backbone interact. energy: -2.215 local terms energy: -227.022267 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -637.566243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.566243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.566243 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -182.733 Base-Backbone interact. energy: -1.437 local terms energy: -235.817093 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -54.539 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -584.478534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478534 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -151.917 Base-Backbone interact. energy: -1.165 local terms energy: -210.848616 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -417.938964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.938964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.938964 (E_RNA) where: Base-Base interactions energy: -237.783 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.813 local terms energy: -179.342386 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -364.834609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.834609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.834609 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -102.145 Base-Backbone interact. energy: 0.051 local terms energy: -177.344270 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -10.315 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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -245.036438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.036438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.036438 (E_RNA) where: Base-Base interactions energy: -93.936 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.600 local terms energy: -150.499668 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: 10.880 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -904.502347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.502347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.502347 (E_RNA) where: Base-Base interactions energy: -620.568 where: short stacking energy: -257.855 Base-Backbone interact. energy: -0.004 local terms energy: -283.930088 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -79.468 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -892.146745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.146745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.146745 (E_RNA) where: Base-Base interactions energy: -609.393 where: short stacking energy: -255.199 Base-Backbone interact. energy: -1.678 local terms energy: -281.076031 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -81.680 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -719.510379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.510379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.510379 (E_RNA) where: Base-Base interactions energy: -482.380 where: short stacking energy: -198.462 Base-Backbone interact. energy: -2.288 local terms energy: -234.842421 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -679.152763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.152763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.152763 (E_RNA) where: Base-Base interactions energy: -415.373 where: short stacking energy: -200.590 Base-Backbone interact. energy: -1.077 local terms energy: -262.703585 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -58.238 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -49.705 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -745.772925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.772925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.772925 (E_RNA) where: Base-Base interactions energy: -496.232 where: short stacking energy: -236.411 Base-Backbone interact. energy: 0.107 local terms energy: -249.648403 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -76.690 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -615.424484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.424484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.424484 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -166.410 Base-Backbone interact. energy: 1.715 local terms energy: -224.306406 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -45.460 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -586.274468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274468 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -160.508 Base-Backbone interact. energy: 1.119 local terms energy: -220.341227 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -42.920 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -394.266396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.266396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.266396 (E_RNA) where: Base-Base interactions energy: -216.449 where: short stacking energy: -124.929 Base-Backbone interact. energy: -0.734 local terms energy: -177.083360 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -378.547222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.547222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.547222 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -84.244 Base-Backbone interact. energy: 0.550 local terms energy: -151.315902 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -3.654 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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -262.350619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.350619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.350619 (E_RNA) where: Base-Base interactions energy: -96.993 where: short stacking energy: -48.315 Base-Backbone interact. energy: 0.524 local terms energy: -165.881687 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: 1.637 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: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -908.012429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.012429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.012429 (E_RNA) where: Base-Base interactions energy: -629.039 where: short stacking energy: -261.298 Base-Backbone interact. energy: 0.987 local terms energy: -279.960530 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -48.244 tors. eta vs tors. theta energy: -74.071 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -896.884687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.884687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.884687 (E_RNA) where: Base-Base interactions energy: -621.242 where: short stacking energy: -263.791 Base-Backbone interact. energy: -0.518 local terms energy: -275.124386 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -84.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -750.852130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.852130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.852130 (E_RNA) where: Base-Base interactions energy: -512.103 where: short stacking energy: -221.441 Base-Backbone interact. energy: -1.957 local terms energy: -236.791628 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -56.300 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -665.982004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.982004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.982004 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -189.688 Base-Backbone interact. energy: -1.957 local terms energy: -233.518805 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -39.611 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -748.156685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.156685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.156685 (E_RNA) where: Base-Base interactions energy: -486.010 where: short stacking energy: -224.801 Base-Backbone interact. energy: 0.379 local terms energy: -262.525250 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -74.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -627.545119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.545119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.545119 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -169.763 Base-Backbone interact. energy: -1.017 local terms energy: -223.353141 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -40.781 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -517.331572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.331572 (E_RNA) where: Base-Base interactions energy: -315.280 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.868 local terms energy: -201.183795 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -392.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.754136 (E_RNA) where: Base-Base interactions energy: -214.101 where: short stacking energy: -117.763 Base-Backbone interact. energy: 5.522 local terms energy: -184.174770 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -319.468762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.468762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.468762 (E_RNA) where: Base-Base interactions energy: -170.495 where: short stacking energy: -79.722 Base-Backbone interact. energy: 1.315 local terms energy: -150.288205 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -276.028838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.028838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.028838 (E_RNA) where: Base-Base interactions energy: -142.246 where: short stacking energy: -79.399 Base-Backbone interact. energy: -2.804 local terms energy: -130.978335 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -915.553213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.553213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.553213 (E_RNA) where: Base-Base interactions energy: -629.429 where: short stacking energy: -272.237 Base-Backbone interact. energy: 0.324 local terms energy: -286.448425 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -79.932 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -892.574945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.574945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.574945 (E_RNA) where: Base-Base interactions energy: -625.371 where: short stacking energy: -258.992 Base-Backbone interact. energy: -0.967 local terms energy: -266.237076 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -80.457 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -746.981528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.981528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.981528 (E_RNA) where: Base-Base interactions energy: -492.604 where: short stacking energy: -199.303 Base-Backbone interact. energy: -1.439 local terms energy: -252.938306 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -768.809433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.809433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.809433 (E_RNA) where: Base-Base interactions energy: -493.066 where: short stacking energy: -234.500 Base-Backbone interact. energy: -1.490 local terms energy: -274.253165 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -651.227361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.227361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.227361 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -197.222 Base-Backbone interact. energy: -0.988 local terms energy: -232.070024 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -634.892764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.892764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.892764 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -187.973 Base-Backbone interact. energy: -0.391 local terms energy: -212.939585 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -528.537107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.537107 (E_RNA) where: Base-Base interactions energy: -310.739 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.858 local terms energy: -216.940818 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -34.711 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: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -363.825540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825540 (E_RNA) where: Base-Base interactions energy: -172.605 where: short stacking energy: -103.134 Base-Backbone interact. energy: -1.528 local terms energy: -189.692570 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -393.584336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.584336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.584336 (E_RNA) where: Base-Base interactions energy: -228.180 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.070 local terms energy: -165.334815 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -16.584 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: 41 Temperature: 1.350000 Total energy: -224.758436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.758436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.758436 (E_RNA) where: Base-Base interactions energy: -75.160 where: short stacking energy: -57.925 Base-Backbone interact. energy: -0.058 local terms energy: -149.540206 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -2.872 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -917.348709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.348709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.348709 (E_RNA) where: Base-Base interactions energy: -631.995 where: short stacking energy: -265.339 Base-Backbone interact. energy: -2.196 local terms energy: -283.157849 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -80.704 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -890.811820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.811820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.811820 (E_RNA) where: Base-Base interactions energy: -604.305 where: short stacking energy: -256.797 Base-Backbone interact. energy: -1.050 local terms energy: -285.456348 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -75.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -757.908224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.908224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.908224 (E_RNA) where: Base-Base interactions energy: -505.915 where: short stacking energy: -229.339 Base-Backbone interact. energy: -0.783 local terms energy: -251.211150 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -69.979 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -744.644540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.644540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.644540 (E_RNA) where: Base-Base interactions energy: -500.426 where: short stacking energy: -194.959 Base-Backbone interact. energy: -2.294 local terms energy: -241.924623 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -659.472948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.472948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.472948 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -201.804 Base-Backbone interact. energy: 0.503 local terms energy: -220.193537 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -51.462 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -621.589527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.589527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.589527 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -196.231 Base-Backbone interact. energy: 0.640 local terms energy: -196.355603 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -58.720 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -550.020206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020206 (E_RNA) where: Base-Base interactions energy: -335.376 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.783 local terms energy: -213.861295 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -36.248 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -316.507811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.507811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.507811 (E_RNA) where: Base-Base interactions energy: -147.915 where: short stacking energy: -81.300 Base-Backbone interact. energy: -1.862 local terms energy: -166.730635 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -367.248201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.248201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.248201 (E_RNA) where: Base-Base interactions energy: -204.781 where: short stacking energy: -119.405 Base-Backbone interact. energy: -1.271 local terms energy: -161.196837 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -23.552 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: 42 Temperature: 1.350000 Total energy: -214.876724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.876724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.876724 (E_RNA) where: Base-Base interactions energy: -67.962 where: short stacking energy: -60.676 Base-Backbone interact. energy: 0.049 local terms energy: -146.963914 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -3.617 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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -912.197829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.197829 (E_RNA) where: Base-Base interactions energy: -634.226 where: short stacking energy: -260.698 Base-Backbone interact. energy: -1.923 local terms energy: -276.049289 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -81.087 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -872.520363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.520363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.520363 (E_RNA) where: Base-Base interactions energy: -602.522 where: short stacking energy: -250.334 Base-Backbone interact. energy: -0.518 local terms energy: -269.480597 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -77.881 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -777.572774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.572774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.572774 (E_RNA) where: Base-Base interactions energy: -512.784 where: short stacking energy: -232.705 Base-Backbone interact. energy: 0.540 local terms energy: -265.328596 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -73.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -717.528487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.528487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.528487 (E_RNA) where: Base-Base interactions energy: -491.682 where: short stacking energy: -187.895 Base-Backbone interact. energy: 0.609 local terms energy: -226.455432 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -53.332 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -665.680436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.680436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.680436 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -199.528 Base-Backbone interact. energy: -1.256 local terms energy: -235.148325 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -46.995 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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -641.432963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.432963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.432963 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.179 local terms energy: -229.220637 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -525.232427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.232427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.232427 (E_RNA) where: Base-Base interactions energy: -320.493 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.727 local terms energy: -204.013010 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -33.503 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -405.157813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.157813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.157813 (E_RNA) where: Base-Base interactions energy: -226.611 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.553 local terms energy: -177.993799 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -264.165315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.165315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.165315 (E_RNA) where: Base-Base interactions energy: -108.497 where: short stacking energy: -68.240 Base-Backbone interact. energy: -1.473 local terms energy: -154.195515 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: 4.911 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: 43 Temperature: 1.350000 Total energy: -208.291849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.291849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.291849 (E_RNA) where: Base-Base interactions energy: -74.809 where: short stacking energy: -56.796 Base-Backbone interact. energy: 1.241 local terms energy: -134.724505 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: 9.003 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -895.634525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.634525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.634525 (E_RNA) where: Base-Base interactions energy: -616.508 where: short stacking energy: -260.823 Base-Backbone interact. energy: 0.205 local terms energy: -279.331467 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -873.849479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.849479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.849479 (E_RNA) where: Base-Base interactions energy: -594.095 where: short stacking energy: -254.492 Base-Backbone interact. energy: -1.660 local terms energy: -278.095143 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -80.732 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -767.818942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.818942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.818942 (E_RNA) where: Base-Base interactions energy: -508.915 where: short stacking energy: -233.692 Base-Backbone interact. energy: 0.423 local terms energy: -259.327126 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -66.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -732.755600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.755600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.755600 (E_RNA) where: Base-Base interactions energy: -503.768 where: short stacking energy: -194.153 Base-Backbone interact. energy: 0.422 local terms energy: -229.409046 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -686.785631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.785631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.785631 (E_RNA) where: Base-Base interactions energy: -452.547 where: short stacking energy: -211.291 Base-Backbone interact. energy: -0.364 local terms energy: -233.874979 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -58.579 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -656.484293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.484293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.484293 (E_RNA) where: Base-Base interactions energy: -452.267 where: short stacking energy: -194.875 Base-Backbone interact. energy: -1.408 local terms energy: -202.809786 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -43.273 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -534.673842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.673842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.673842 (E_RNA) where: Base-Base interactions energy: -315.844 where: short stacking energy: -166.448 Base-Backbone interact. energy: 0.612 local terms energy: -219.441912 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -394.641671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.641671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.641671 (E_RNA) where: Base-Base interactions energy: -212.099 where: short stacking energy: -104.996 Base-Backbone interact. energy: 1.398 local terms energy: -183.940878 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -24.777 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -309.997909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.997909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.997909 (E_RNA) where: Base-Base interactions energy: -171.038 where: short stacking energy: -83.032 Base-Backbone interact. energy: 0.754 local terms energy: -139.714293 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -221.748990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.748990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.748990 (E_RNA) where: Base-Base interactions energy: -79.103 where: short stacking energy: -65.385 Base-Backbone interact. energy: -1.816 local terms energy: -140.829552 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: 2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -903.734775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.734775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.734775 (E_RNA) where: Base-Base interactions energy: -621.665 where: short stacking energy: -268.403 Base-Backbone interact. energy: 0.197 local terms energy: -282.267111 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -84.838 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -866.112049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.112049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.112049 (E_RNA) where: Base-Base interactions energy: -605.889 where: short stacking energy: -246.523 Base-Backbone interact. energy: -1.763 local terms energy: -258.460005 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -78.018 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -763.028362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.028362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.028362 (E_RNA) where: Base-Base interactions energy: -506.568 where: short stacking energy: -218.289 Base-Backbone interact. energy: -0.778 local terms energy: -255.682320 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -693.091740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.091740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.091740 (E_RNA) where: Base-Base interactions energy: -464.892 where: short stacking energy: -221.428 Base-Backbone interact. energy: -1.222 local terms energy: -226.977262 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -63.780 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -710.371114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.371114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.371114 (E_RNA) where: Base-Base interactions energy: -473.388 where: short stacking energy: -195.523 Base-Backbone interact. energy: 0.308 local terms energy: -237.290415 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -589.536513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536513 (E_RNA) where: Base-Base interactions energy: -376.197 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.782 local terms energy: -212.557122 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -582.247874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.247874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247874 (E_RNA) where: Base-Base interactions energy: -368.107 where: short stacking energy: -155.454 Base-Backbone interact. energy: -2.254 local terms energy: -211.886543 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -381.766841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.766841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.766841 (E_RNA) where: Base-Base interactions energy: -210.066 where: short stacking energy: -122.207 Base-Backbone interact. energy: 0.037 local terms energy: -171.738227 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -304.408483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.408483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.408483 (E_RNA) where: Base-Base interactions energy: -151.762 where: short stacking energy: -96.756 Base-Backbone interact. energy: 1.473 local terms energy: -154.118787 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -0.457 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: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -221.631482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.631482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.631482 (E_RNA) where: Base-Base interactions energy: -62.717 where: short stacking energy: -51.141 Base-Backbone interact. energy: 1.614 local terms energy: -160.528201 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -884.739198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.739198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.739198 (E_RNA) where: Base-Base interactions energy: -608.707 where: short stacking energy: -263.718 Base-Backbone interact. energy: -1.481 local terms energy: -274.551673 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -881.522340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.522340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.522340 (E_RNA) where: Base-Base interactions energy: -611.313 where: short stacking energy: -252.983 Base-Backbone interact. energy: -0.539 local terms energy: -269.671220 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -75.969 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -746.156649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.156649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.156649 (E_RNA) where: Base-Base interactions energy: -487.194 where: short stacking energy: -229.702 Base-Backbone interact. energy: -0.040 local terms energy: -258.922067 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -67.039 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -718.675044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.675044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.675044 (E_RNA) where: Base-Base interactions energy: -466.787 where: short stacking energy: -218.035 Base-Backbone interact. energy: -1.453 local terms energy: -250.434883 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -66.610 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -709.263099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.263099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.263099 (E_RNA) where: Base-Base interactions energy: -464.307 where: short stacking energy: -192.459 Base-Backbone interact. energy: -0.084 local terms energy: -244.871977 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -631.501141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.501141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.501141 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.537 local terms energy: -214.305525 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -592.572605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572605 (E_RNA) where: Base-Base interactions energy: -396.752 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.942 local terms energy: -194.878133 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -34.932 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -365.496218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.496218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.496218 (E_RNA) where: Base-Base interactions energy: -202.120 where: short stacking energy: -104.537 Base-Backbone interact. energy: -0.784 local terms energy: -162.592024 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -11.706 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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -291.709507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.709507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.709507 (E_RNA) where: Base-Base interactions energy: -137.310 where: short stacking energy: -84.555 Base-Backbone interact. energy: 1.787 local terms energy: -156.185741 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: 7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -214.745382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.745382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.745382 (E_RNA) where: Base-Base interactions energy: -76.923 where: short stacking energy: -67.957 Base-Backbone interact. energy: 3.712 local terms energy: -141.534984 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -911.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.312026 (E_RNA) where: Base-Base interactions energy: -622.164 where: short stacking energy: -270.696 Base-Backbone interact. energy: -0.146 local terms energy: -289.001954 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -82.816 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: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -886.325288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.325288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.325288 (E_RNA) where: Base-Base interactions energy: -614.124 where: short stacking energy: -262.075 Base-Backbone interact. energy: 0.153 local terms energy: -272.354501 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -72.024 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: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -716.853798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.853798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.853798 (E_RNA) where: Base-Base interactions energy: -453.404 where: short stacking energy: -216.416 Base-Backbone interact. energy: 0.277 local terms energy: -263.726420 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -59.572 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -740.534783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.534783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.534783 (E_RNA) where: Base-Base interactions energy: -511.970 where: short stacking energy: -234.253 Base-Backbone interact. energy: -1.191 local terms energy: -227.374475 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -718.151558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.151558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.151558 (E_RNA) where: Base-Base interactions energy: -486.309 where: short stacking energy: -195.460 Base-Backbone interact. energy: 1.999 local terms energy: -233.842347 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -623.709203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.709203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.709203 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.842 local terms energy: -224.526261 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -591.830132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830132 (E_RNA) where: Base-Base interactions energy: -366.145 where: short stacking energy: -188.278 Base-Backbone interact. energy: -0.110 local terms energy: -225.574797 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -361.556176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.556176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.556176 (E_RNA) where: Base-Base interactions energy: -172.469 where: short stacking energy: -103.977 Base-Backbone interact. energy: 1.696 local terms energy: -190.782848 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -330.084898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.084898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.084898 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -99.074 Base-Backbone interact. energy: 0.490 local terms energy: -168.610083 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -12.399 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -225.603777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.603777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.603777 (E_RNA) where: Base-Base interactions energy: -85.761 where: short stacking energy: -56.083 Base-Backbone interact. energy: 0.824 local terms energy: -140.666859 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: 9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -892.429593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.429593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.429593 (E_RNA) where: Base-Base interactions energy: -618.085 where: short stacking energy: -261.390 Base-Backbone interact. energy: -1.244 local terms energy: -273.101019 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -80.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -895.176059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.176059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.176059 (E_RNA) where: Base-Base interactions energy: -610.960 where: short stacking energy: -264.864 Base-Backbone interact. energy: -1.284 local terms energy: -282.931508 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -82.703 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -791.199032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.199032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.199032 (E_RNA) where: Base-Base interactions energy: -544.527 where: short stacking energy: -264.719 Base-Backbone interact. energy: -0.747 local terms energy: -245.924983 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -78.178 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -717.991148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.991148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.991148 (E_RNA) where: Base-Base interactions energy: -461.538 where: short stacking energy: -209.893 Base-Backbone interact. energy: -1.036 local terms energy: -255.416308 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -686.825956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.825956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.825956 (E_RNA) where: Base-Base interactions energy: -467.089 where: short stacking energy: -191.284 Base-Backbone interact. energy: -0.848 local terms energy: -218.888464 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -621.305794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.305794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.305794 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -187.776 Base-Backbone interact. energy: -0.848 local terms energy: -210.609593 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -40.917 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -582.009726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009726 (E_RNA) where: Base-Base interactions energy: -359.915 where: short stacking energy: -163.744 Base-Backbone interact. energy: 1.111 local terms energy: -223.205816 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -368.345961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.345961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.345961 (E_RNA) where: Base-Base interactions energy: -197.683 where: short stacking energy: -119.383 Base-Backbone interact. energy: 0.193 local terms energy: -170.855854 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -313.996919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.996919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.996919 (E_RNA) where: Base-Base interactions energy: -168.695 where: short stacking energy: -103.846 Base-Backbone interact. energy: -1.276 local terms energy: -144.025251 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -5.757 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: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -220.100932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.100932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.100932 (E_RNA) where: Base-Base interactions energy: -90.533 where: short stacking energy: -84.318 Base-Backbone interact. energy: 0.317 local terms energy: -129.885388 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -25.565 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: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -914.646050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.646050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.646050 (E_RNA) where: Base-Base interactions energy: -633.204 where: short stacking energy: -264.810 Base-Backbone interact. energy: -0.578 local terms energy: -280.864252 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -77.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -882.483088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.483088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.483088 (E_RNA) where: Base-Base interactions energy: -604.617 where: short stacking energy: -263.342 Base-Backbone interact. energy: -1.051 local terms energy: -276.814805 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -81.490 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -793.820761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.820761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.820761 (E_RNA) where: Base-Base interactions energy: -515.401 where: short stacking energy: -241.305 Base-Backbone interact. energy: 2.245 local terms energy: -280.664706 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -704.685129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.685129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.685129 (E_RNA) where: Base-Base interactions energy: -467.290 where: short stacking energy: -203.065 Base-Backbone interact. energy: -0.372 local terms energy: -237.023211 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -58.969 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: 49 Temperature: 1.100000 Total energy: -719.207032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.207032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.207032 (E_RNA) where: Base-Base interactions energy: -492.385 where: short stacking energy: -207.145 Base-Backbone interact. energy: -0.323 local terms energy: -226.498985 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -54.223 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -631.394604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.394604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.394604 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -179.476 Base-Backbone interact. energy: 0.093 local terms energy: -249.631074 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -554.953651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953651 (E_RNA) where: Base-Base interactions energy: -346.885 where: short stacking energy: -152.147 Base-Backbone interact. energy: 0.965 local terms energy: -209.033957 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -34.028 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -376.913809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.913809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913809 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.925 local terms energy: -170.978886 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -11.276 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -321.706784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.706784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.706784 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.525 local terms energy: -155.287362 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -13.482 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -204.097128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.097128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.097128 (E_RNA) where: Base-Base interactions energy: -61.746 where: short stacking energy: -55.265 Base-Backbone interact. energy: 1.884 local terms energy: -144.235340 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -29.969 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -936.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.172938 (E_RNA) where: Base-Base interactions energy: -646.863 where: short stacking energy: -277.951 Base-Backbone interact. energy: -1.275 local terms energy: -288.035600 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -83.704 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -858.488743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.488743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.488743 (E_RNA) where: Base-Base interactions energy: -586.353 where: short stacking energy: -257.864 Base-Backbone interact. energy: -0.914 local terms energy: -271.222022 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -83.124 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -794.923982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.923982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.923982 (E_RNA) where: Base-Base interactions energy: -530.114 where: short stacking energy: -238.134 Base-Backbone interact. energy: -0.388 local terms energy: -264.421849 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -83.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -708.276494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.276494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.276494 (E_RNA) where: Base-Base interactions energy: -460.941 where: short stacking energy: -202.206 Base-Backbone interact. energy: -0.029 local terms energy: -247.306600 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -730.346379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.346379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.346379 (E_RNA) where: Base-Base interactions energy: -485.762 where: short stacking energy: -207.622 Base-Backbone interact. energy: -2.607 local terms energy: -241.977730 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -616.562725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.562725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.562725 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -178.616 Base-Backbone interact. energy: 0.606 local terms energy: -214.608809 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -568.930727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.930727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.930727 (E_RNA) where: Base-Base interactions energy: -355.262 where: short stacking energy: -161.937 Base-Backbone interact. energy: -1.388 local terms energy: -212.280049 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -426.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.557939 (E_RNA) where: Base-Base interactions energy: -226.470 where: short stacking energy: -135.697 Base-Backbone interact. energy: -0.126 local terms energy: -199.961803 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -23.093 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: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -313.812672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.812672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.812672 (E_RNA) where: Base-Base interactions energy: -141.756 where: short stacking energy: -62.197 Base-Backbone interact. energy: -1.390 local terms energy: -170.666050 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -31.581 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -211.366566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.366566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.366566 (E_RNA) where: Base-Base interactions energy: -56.236 where: short stacking energy: -55.918 Base-Backbone interact. energy: -0.754 local terms energy: -154.377020 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: 4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -910.271014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.271014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.271014 (E_RNA) where: Base-Base interactions energy: -619.242 where: short stacking energy: -266.405 Base-Backbone interact. energy: 1.004 local terms energy: -292.033064 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -85.719 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: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -846.746110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.746110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.746110 (E_RNA) where: Base-Base interactions energy: -580.999 where: short stacking energy: -249.075 Base-Backbone interact. energy: -0.199 local terms energy: -265.547942 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -73.688 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: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -796.602155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.602155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.602155 (E_RNA) where: Base-Base interactions energy: -548.752 where: short stacking energy: -246.534 Base-Backbone interact. energy: -1.552 local terms energy: -246.298858 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -744.327374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.327374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.327374 (E_RNA) where: Base-Base interactions energy: -519.935 where: short stacking energy: -212.600 Base-Backbone interact. energy: -1.199 local terms energy: -223.193265 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -703.687088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.687088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.687088 (E_RNA) where: Base-Base interactions energy: -457.515 where: short stacking energy: -195.685 Base-Backbone interact. energy: -0.374 local terms energy: -245.798010 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -56.947 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -653.817645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.817645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.817645 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -176.670 Base-Backbone interact. energy: -1.403 local terms energy: -228.690360 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -564.803342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.803342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803342 (E_RNA) where: Base-Base interactions energy: -359.742 where: short stacking energy: -164.805 Base-Backbone interact. energy: 0.898 local terms energy: -205.959400 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -38.229 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -337.864722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.864722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.864722 (E_RNA) where: Base-Base interactions energy: -182.836 where: short stacking energy: -96.135 Base-Backbone interact. energy: 0.404 local terms energy: -155.433277 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -26.564 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -369.115262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.115262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115262 (E_RNA) where: Base-Base interactions energy: -217.187 where: short stacking energy: -107.992 Base-Backbone interact. energy: -0.460 local terms energy: -151.468792 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -219.484449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.484449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.484449 (E_RNA) where: Base-Base interactions energy: -68.934 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.028 local terms energy: -150.522727 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: 11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -933.023040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.023040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.023040 (E_RNA) where: Base-Base interactions energy: -641.459 where: short stacking energy: -268.804 Base-Backbone interact. energy: 1.147 local terms energy: -292.711410 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -84.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -858.572411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.572411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.572411 (E_RNA) where: Base-Base interactions energy: -576.159 where: short stacking energy: -257.132 Base-Backbone interact. energy: 0.773 local terms energy: -283.186252 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -79.173 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: 52 Temperature: 1.000000 Total energy: -800.069391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.069391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.069391 (E_RNA) where: Base-Base interactions energy: -548.805 where: short stacking energy: -240.500 Base-Backbone interact. energy: -1.822 local terms energy: -249.441828 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -75.116 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -735.295060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.295060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.295060 (E_RNA) where: Base-Base interactions energy: -500.174 where: short stacking energy: -201.177 Base-Backbone interact. energy: 2.395 local terms energy: -237.516391 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -665.077206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.077206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.077206 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -187.789 Base-Backbone interact. energy: -0.489 local terms energy: -224.092009 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -648.345106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.345106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.345106 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -166.132 Base-Backbone interact. energy: -1.014 local terms energy: -204.953514 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -575.434263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.434263 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.178 local terms energy: -214.291713 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -39.240 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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -325.378591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.378591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.378591 (E_RNA) where: Base-Base interactions energy: -162.280 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.902 local terms energy: -162.196803 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -5.156 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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -382.072452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.072452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.072452 (E_RNA) where: Base-Base interactions energy: -212.922 where: short stacking energy: -118.558 Base-Backbone interact. energy: 0.319 local terms energy: -169.469585 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -231.971325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.971325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.971325 (E_RNA) where: Base-Base interactions energy: -70.708 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.747 local terms energy: -160.516164 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -935.002148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.002148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.002148 (E_RNA) where: Base-Base interactions energy: -643.906 where: short stacking energy: -268.856 Base-Backbone interact. energy: -0.878 local terms energy: -290.218431 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -79.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -881.482518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.482518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.482518 (E_RNA) where: Base-Base interactions energy: -607.212 where: short stacking energy: -250.309 Base-Backbone interact. energy: -0.756 local terms energy: -273.514662 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -78.921 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -803.421624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.421624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.421624 (E_RNA) where: Base-Base interactions energy: -552.421 where: short stacking energy: -253.758 Base-Backbone interact. energy: -1.378 local terms energy: -249.622839 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -80.128 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -737.467182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.467182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.467182 (E_RNA) where: Base-Base interactions energy: -501.697 where: short stacking energy: -224.021 Base-Backbone interact. energy: -2.154 local terms energy: -233.616512 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -639.110039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.110039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.110039 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -170.451 Base-Backbone interact. energy: 0.032 local terms energy: -223.720554 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -633.256688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.256688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.256688 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -179.206 Base-Backbone interact. energy: 1.650 local terms energy: -221.938883 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -40.747 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -567.291577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291577 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.537 local terms energy: -204.037405 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -373.014562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.014562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.014562 (E_RNA) where: Base-Base interactions energy: -211.489 where: short stacking energy: -109.843 Base-Backbone interact. energy: -1.332 local terms energy: -160.193691 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -18.780 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -283.373205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.373205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.373205 (E_RNA) where: Base-Base interactions energy: -133.640 where: short stacking energy: -84.345 Base-Backbone interact. energy: -1.390 local terms energy: -148.343133 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -13.345 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -227.128918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.128918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.128918 (E_RNA) where: Base-Base interactions energy: -81.481 where: short stacking energy: -45.252 Base-Backbone interact. energy: -0.238 local terms energy: -145.409844 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: 2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -940.046430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.046430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.046430 (E_RNA) where: Base-Base interactions energy: -641.840 where: short stacking energy: -274.824 Base-Backbone interact. energy: -1.615 local terms energy: -296.591644 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -85.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -878.780727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.780727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.780727 (E_RNA) where: Base-Base interactions energy: -595.514 where: short stacking energy: -255.532 Base-Backbone interact. energy: -0.454 local terms energy: -282.813013 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -745.040095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.040095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.040095 (E_RNA) where: Base-Base interactions energy: -500.292 where: short stacking energy: -199.113 Base-Backbone interact. energy: -0.714 local terms energy: -244.034007 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -51.054 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -788.579046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.579046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.579046 (E_RNA) where: Base-Base interactions energy: -524.625 where: short stacking energy: -246.147 Base-Backbone interact. energy: -1.278 local terms energy: -262.675590 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -80.392 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -670.546193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.546193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.546193 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -198.194 Base-Backbone interact. energy: -0.689 local terms energy: -239.306260 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -54.761 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -595.810912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810912 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -193.939 Base-Backbone interact. energy: 1.633 local terms energy: -201.128848 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -45.682 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: 54 Temperature: 1.200000 Total energy: -551.196384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.196384 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -161.484 Base-Backbone interact. energy: 2.640 local terms energy: -204.419916 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -371.003757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.003757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.003757 (E_RNA) where: Base-Base interactions energy: -210.293 where: short stacking energy: -113.884 Base-Backbone interact. energy: 0.733 local terms energy: -161.443906 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.775 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -258.129772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.129772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.129772 (E_RNA) where: Base-Base interactions energy: -90.190 where: short stacking energy: -68.870 Base-Backbone interact. energy: 0.984 local terms energy: -168.923606 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -6.080 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: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -249.021511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.021511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.021511 (E_RNA) where: Base-Base interactions energy: -118.282 where: short stacking energy: -68.141 Base-Backbone interact. energy: -1.593 local terms energy: -129.147132 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -947.154303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.154303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.154303 (E_RNA) where: Base-Base interactions energy: -650.456 where: short stacking energy: -264.725 Base-Backbone interact. energy: -0.523 local terms energy: -296.175407 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -882.573970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.573970 (E_RNA) where: Base-Base interactions energy: -607.684 where: short stacking energy: -262.991 Base-Backbone interact. energy: 1.599 local terms energy: -276.488902 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -765.582656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.582656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.582656 (E_RNA) where: Base-Base interactions energy: -528.220 where: short stacking energy: -221.414 Base-Backbone interact. energy: -4.031 local terms energy: -233.331632 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -763.611775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.611775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.611775 (E_RNA) where: Base-Base interactions energy: -510.856 where: short stacking energy: -238.252 Base-Backbone interact. energy: -2.127 local terms energy: -250.628405 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -77.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -701.415863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.415863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.415863 (E_RNA) where: Base-Base interactions energy: -456.294 where: short stacking energy: -204.281 Base-Backbone interact. energy: -0.253 local terms energy: -244.868259 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -56.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -574.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081182 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -160.617 Base-Backbone interact. energy: -1.858 local terms energy: -219.052611 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -570.588524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588524 (E_RNA) where: Base-Base interactions energy: -372.090 where: short stacking energy: -180.119 Base-Backbone interact. energy: -0.765 local terms energy: -197.733161 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -362.581734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.581734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.581734 (E_RNA) where: Base-Base interactions energy: -204.776 where: short stacking energy: -107.761 Base-Backbone interact. energy: 0.419 local terms energy: -158.224390 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -11.058 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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -257.527028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.527028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.527028 (E_RNA) where: Base-Base interactions energy: -96.812 where: short stacking energy: -90.530 Base-Backbone interact. energy: 0.301 local terms energy: -161.015631 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -207.675644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.675644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.675644 (E_RNA) where: Base-Base interactions energy: -60.682 where: short stacking energy: -55.965 Base-Backbone interact. energy: -2.065 local terms energy: -144.928193 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: 4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -957.512183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.512183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.512183 (E_RNA) where: Base-Base interactions energy: -656.053 where: short stacking energy: -282.334 Base-Backbone interact. energy: -0.732 local terms energy: -300.727238 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -90.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -882.840947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.840947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.840947 (E_RNA) where: Base-Base interactions energy: -591.539 where: short stacking energy: -255.819 Base-Backbone interact. energy: 0.081 local terms energy: -291.383323 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -78.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -803.207128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.207128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.207128 (E_RNA) where: Base-Base interactions energy: -549.070 where: short stacking energy: -245.352 Base-Backbone interact. energy: 0.739 local terms energy: -254.876689 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -81.481 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -768.632657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.632657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.632657 (E_RNA) where: Base-Base interactions energy: -541.056 where: short stacking energy: -215.507 Base-Backbone interact. energy: -2.600 local terms energy: -224.976926 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -678.173503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.173503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.173503 (E_RNA) where: Base-Base interactions energy: -442.439 where: short stacking energy: -191.871 Base-Backbone interact. energy: -0.344 local terms energy: -235.390490 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -607.800239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.800239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.800239 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -164.363 Base-Backbone interact. energy: 4.691 local terms energy: -218.128253 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -37.975 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -563.260711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.260711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.260711 (E_RNA) where: Base-Base interactions energy: -353.048 where: short stacking energy: -145.157 Base-Backbone interact. energy: 1.682 local terms energy: -211.895225 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -387.692648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.692648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.692648 (E_RNA) where: Base-Base interactions energy: -196.223 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.438 local terms energy: -191.031816 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -26.910 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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -222.021661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.021661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.021661 (E_RNA) where: Base-Base interactions energy: -71.076 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.247 local terms energy: -150.698659 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -217.786357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.786357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786357 (E_RNA) where: Base-Base interactions energy: -50.800 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.515 local terms energy: -166.470819 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -33.931 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -944.862108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.862108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.862108 (E_RNA) where: Base-Base interactions energy: -648.415 where: short stacking energy: -270.978 Base-Backbone interact. energy: 0.171 local terms energy: -296.618527 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -86.635 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -877.031438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.031438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.031438 (E_RNA) where: Base-Base interactions energy: -618.221 where: short stacking energy: -263.770 Base-Backbone interact. energy: -1.428 local terms energy: -257.382430 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -79.309 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -808.156374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.156374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.156374 (E_RNA) where: Base-Base interactions energy: -544.851 where: short stacking energy: -220.666 Base-Backbone interact. energy: -2.056 local terms energy: -261.249384 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -75.963 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -739.268878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.268878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.268878 (E_RNA) where: Base-Base interactions energy: -503.089 where: short stacking energy: -194.070 Base-Backbone interact. energy: -2.971 local terms energy: -233.209119 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -678.521494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.521494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.521494 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -185.147 Base-Backbone interact. energy: 0.874 local terms energy: -249.346881 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -57.019 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: 57 Temperature: 1.150000 Total energy: -594.911971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911971 (E_RNA) where: Base-Base interactions energy: -358.941 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.644 local terms energy: -235.326887 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -551.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662422 (E_RNA) where: Base-Base interactions energy: -334.356 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.027 local terms energy: -217.279582 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -374.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.642123 (E_RNA) where: Base-Base interactions energy: -205.296 where: short stacking energy: -97.702 Base-Backbone interact. energy: -1.249 local terms energy: -168.096692 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -6.552 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: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -233.104536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.104536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.104536 (E_RNA) where: Base-Base interactions energy: -78.040 where: short stacking energy: -67.194 Base-Backbone interact. energy: 2.317 local terms energy: -157.381242 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -232.335873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.335873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.335873 (E_RNA) where: Base-Base interactions energy: -84.971 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.413 local terms energy: -146.951731 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -19.950 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -935.912931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.912931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.912931 (E_RNA) where: Base-Base interactions energy: -651.581 where: short stacking energy: -278.351 Base-Backbone interact. energy: -0.076 local terms energy: -284.256147 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -85.772 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -876.830697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.830697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.830697 (E_RNA) where: Base-Base interactions energy: -597.705 where: short stacking energy: -247.200 Base-Backbone interact. energy: -0.188 local terms energy: -278.937595 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -81.955 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: 58 Temperature: 1.000000 Total energy: -789.879250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.879250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.879250 (E_RNA) where: Base-Base interactions energy: -529.438 where: short stacking energy: -242.019 Base-Backbone interact. energy: 1.007 local terms energy: -261.448752 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -725.599622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.599622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.599622 (E_RNA) where: Base-Base interactions energy: -479.926 where: short stacking energy: -214.568 Base-Backbone interact. energy: -1.709 local terms energy: -243.964403 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -56.443 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: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -697.656841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.656841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.656841 (E_RNA) where: Base-Base interactions energy: -455.594 where: short stacking energy: -194.374 Base-Backbone interact. energy: -0.094 local terms energy: -241.968299 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -594.342432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342432 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.842 local terms energy: -217.720187 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -518.080870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080870 (E_RNA) where: Base-Base interactions energy: -324.403 where: short stacking energy: -139.939 Base-Backbone interact. energy: -1.919 local terms energy: -191.758657 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -363.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.567060 (E_RNA) where: Base-Base interactions energy: -198.161 where: short stacking energy: -108.827 Base-Backbone interact. energy: -0.502 local terms energy: -164.904286 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -230.577500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.577500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.577500 (E_RNA) where: Base-Base interactions energy: -93.894 where: short stacking energy: -73.874 Base-Backbone interact. energy: 2.504 local terms energy: -139.187164 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -225.362388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.362388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.362388 (E_RNA) where: Base-Base interactions energy: -79.213 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.157 local terms energy: -145.991884 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -19.560 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: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -942.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.454475 (E_RNA) where: Base-Base interactions energy: -656.556 where: short stacking energy: -280.640 Base-Backbone interact. energy: 0.371 local terms energy: -286.269676 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -82.278 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -889.054203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.054203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.054203 (E_RNA) where: Base-Base interactions energy: -598.484 where: short stacking energy: -252.391 Base-Backbone interact. energy: -0.978 local terms energy: -289.593034 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -80.290 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -802.300701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.300701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.300701 (E_RNA) where: Base-Base interactions energy: -544.180 where: short stacking energy: -246.520 Base-Backbone interact. energy: -1.633 local terms energy: -256.487659 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -84.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -719.407643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.407643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.407643 (E_RNA) where: Base-Base interactions energy: -463.930 where: short stacking energy: -221.707 Base-Backbone interact. energy: -0.795 local terms energy: -254.683238 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -59.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -688.509314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.509314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.509314 (E_RNA) where: Base-Base interactions energy: -469.659 where: short stacking energy: -166.250 Base-Backbone interact. energy: 0.870 local terms energy: -219.720166 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -626.277067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.277067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.277067 (E_RNA) where: Base-Base interactions energy: -395.708 where: short stacking energy: -172.514 Base-Backbone interact. energy: -1.740 local terms energy: -228.829364 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -519.786246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.786246 (E_RNA) where: Base-Base interactions energy: -321.024 where: short stacking energy: -146.679 Base-Backbone interact. energy: 0.733 local terms energy: -199.494985 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -403.416738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.416738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.416738 (E_RNA) where: Base-Base interactions energy: -229.608 where: short stacking energy: -123.774 Base-Backbone interact. energy: -1.213 local terms energy: -172.595867 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -25.504 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: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -288.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.879185 (E_RNA) where: Base-Base interactions energy: -136.825 where: short stacking energy: -85.045 Base-Backbone interact. energy: -1.244 local terms energy: -150.810856 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -18.619 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: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -250.095668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.095668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.095668 (E_RNA) where: Base-Base interactions energy: -102.690 where: short stacking energy: -78.130 Base-Backbone interact. energy: -1.033 local terms energy: -146.372028 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: 2.546 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -929.323152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.323152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.323152 (E_RNA) where: Base-Base interactions energy: -652.406 where: short stacking energy: -266.944 Base-Backbone interact. energy: -0.635 local terms energy: -276.282319 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -79.700 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -871.716132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.716132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.716132 (E_RNA) where: Base-Base interactions energy: -591.631 where: short stacking energy: -255.987 Base-Backbone interact. energy: -2.082 local terms energy: -278.003302 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -798.869708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.869708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.869708 (E_RNA) where: Base-Base interactions energy: -537.046 where: short stacking energy: -231.982 Base-Backbone interact. energy: -0.145 local terms energy: -261.678991 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -79.824 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: 60 Temperature: 1.050000 Total energy: -740.039309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.039309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.039309 (E_RNA) where: Base-Base interactions energy: -494.362 where: short stacking energy: -222.880 Base-Backbone interact. energy: -0.270 local terms energy: -245.407365 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -702.083945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.083945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.083945 (E_RNA) where: Base-Base interactions energy: -470.486 where: short stacking energy: -191.274 Base-Backbone interact. energy: 1.082 local terms energy: -232.680076 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -45.255 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -613.119935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.119935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.119935 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -203.149 Base-Backbone interact. energy: -0.572 local terms energy: -233.190093 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -525.791439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.791439 (E_RNA) where: Base-Base interactions energy: -322.318 where: short stacking energy: -145.970 Base-Backbone interact. energy: 1.250 local terms energy: -204.723489 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -413.890092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.890092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.890092 (E_RNA) where: Base-Base interactions energy: -231.126 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.585 local terms energy: -182.179238 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -347.372563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.372563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.372563 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.976 local terms energy: -166.787524 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -217.304694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.304694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.304694 (E_RNA) where: Base-Base interactions energy: -69.569 where: short stacking energy: -61.912 Base-Backbone interact. energy: 2.685 local terms energy: -150.421114 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: 7.358 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: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -931.103574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.103574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.103574 (E_RNA) where: Base-Base interactions energy: -643.095 where: short stacking energy: -264.214 Base-Backbone interact. energy: 0.430 local terms energy: -288.438702 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -81.059 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -866.294356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.294356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.294356 (E_RNA) where: Base-Base interactions energy: -589.330 where: short stacking energy: -256.533 Base-Backbone interact. energy: 0.496 local terms energy: -277.459793 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -77.232 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -802.368801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.368801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.368801 (E_RNA) where: Base-Base interactions energy: -534.697 where: short stacking energy: -270.313 Base-Backbone interact. energy: -0.141 local terms energy: -267.530464 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -84.680 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -739.003101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.003101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.003101 (E_RNA) where: Base-Base interactions energy: -486.363 where: short stacking energy: -221.078 Base-Backbone interact. energy: -0.292 local terms energy: -252.347758 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -691.104828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.104828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.104828 (E_RNA) where: Base-Base interactions energy: -467.154 where: short stacking energy: -192.372 Base-Backbone interact. energy: -3.940 local terms energy: -220.011224 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -548.294547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.294547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.294547 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -165.018 Base-Backbone interact. energy: -1.207 local terms energy: -213.851400 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -54.060 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -526.638070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.638070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638070 (E_RNA) where: Base-Base interactions energy: -333.916 where: short stacking energy: -151.498 Base-Backbone interact. energy: 0.443 local terms energy: -193.164650 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -35.248 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -436.799962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.799962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.799962 (E_RNA) where: Base-Base interactions energy: -227.866 where: short stacking energy: -106.751 Base-Backbone interact. energy: -1.671 local terms energy: -207.263545 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -244.692695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.692695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.692695 (E_RNA) where: Base-Base interactions energy: -97.045 where: short stacking energy: -84.105 Base-Backbone interact. energy: -0.534 local terms energy: -147.113871 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -221.190388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.190388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.190388 (E_RNA) where: Base-Base interactions energy: -70.812 where: short stacking energy: -44.136 Base-Backbone interact. energy: -1.108 local terms energy: -149.270871 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -18.522 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -949.787314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.787314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.787314 (E_RNA) where: Base-Base interactions energy: -660.368 where: short stacking energy: -278.248 Base-Backbone interact. energy: 0.284 local terms energy: -289.702600 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -86.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -863.242161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.242161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.242161 (E_RNA) where: Base-Base interactions energy: -596.485 where: short stacking energy: -271.629 Base-Backbone interact. energy: -0.115 local terms energy: -266.642137 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -80.693 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: 62 Temperature: 1.000000 Total energy: -802.025260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.025260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.025260 (E_RNA) where: Base-Base interactions energy: -529.448 where: short stacking energy: -234.253 Base-Backbone interact. energy: -2.566 local terms energy: -270.011112 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -72.340 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: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -735.577478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.577478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.577478 (E_RNA) where: Base-Base interactions energy: -488.060 where: short stacking energy: -211.541 Base-Backbone interact. energy: -0.905 local terms energy: -246.612497 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -62.079 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -660.248557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.248557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.248557 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -185.100 Base-Backbone interact. energy: 0.070 local terms energy: -216.681666 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -45.854 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -560.199613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.199613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.199613 (E_RNA) where: Base-Base interactions energy: -335.762 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.739 local terms energy: -223.699000 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -515.663751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.663751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.663751 (E_RNA) where: Base-Base interactions energy: -315.147 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.685 local terms energy: -199.831376 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -425.873715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.873715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.873715 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -124.090 Base-Backbone interact. energy: -0.070 local terms energy: -169.958690 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -19.987 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -253.501577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.501577 (E_RNA) where: Base-Base interactions energy: -112.836 where: short stacking energy: -84.182 Base-Backbone interact. energy: -0.117 local terms energy: -140.548944 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -225.834416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.834416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.834416 (E_RNA) where: Base-Base interactions energy: -89.047 where: short stacking energy: -47.897 Base-Backbone interact. energy: -2.510 local terms energy: -134.278247 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -18.990 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -927.650775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.650775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.650775 (E_RNA) where: Base-Base interactions energy: -638.006 where: short stacking energy: -264.982 Base-Backbone interact. energy: -0.663 local terms energy: -288.981356 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -83.489 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -858.451105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.451105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.451105 (E_RNA) where: Base-Base interactions energy: -586.738 where: short stacking energy: -248.009 Base-Backbone interact. energy: -1.300 local terms energy: -270.413462 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -78.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -783.204234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.204234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.204234 (E_RNA) where: Base-Base interactions energy: -524.417 where: short stacking energy: -227.784 Base-Backbone interact. energy: -1.491 local terms energy: -257.295787 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -75.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -738.968774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.968774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.968774 (E_RNA) where: Base-Base interactions energy: -501.102 where: short stacking energy: -212.763 Base-Backbone interact. energy: -0.722 local terms energy: -237.144602 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -63.152 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -639.997559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.997559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.997559 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -187.726 Base-Backbone interact. energy: 1.568 local terms energy: -222.770418 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -590.822322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822322 (E_RNA) where: Base-Base interactions energy: -369.607 where: short stacking energy: -187.243 Base-Backbone interact. energy: -0.911 local terms energy: -220.304628 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -504.751425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.751425 (E_RNA) where: Base-Base interactions energy: -309.791 where: short stacking energy: -141.208 Base-Backbone interact. energy: -1.379 local terms energy: -193.582037 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -24.842 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -325.401540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.401540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.401540 (E_RNA) where: Base-Base interactions energy: -169.104 where: short stacking energy: -96.517 Base-Backbone interact. energy: -2.028 local terms energy: -154.269964 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -4.400 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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -264.401213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.401213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.401213 (E_RNA) where: Base-Base interactions energy: -118.347 where: short stacking energy: -98.651 Base-Backbone interact. energy: 3.728 local terms energy: -149.782999 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -9.555 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -222.800448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.800448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.800448 (E_RNA) where: Base-Base interactions energy: -83.990 where: short stacking energy: -64.310 Base-Backbone interact. energy: -0.273 local terms energy: -138.537094 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: 7.116 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -916.487043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.487043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.487043 (E_RNA) where: Base-Base interactions energy: -633.289 where: short stacking energy: -269.177 Base-Backbone interact. energy: -1.057 local terms energy: -282.141234 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -83.317 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -883.193839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.193839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.193839 (E_RNA) where: Base-Base interactions energy: -606.936 where: short stacking energy: -255.968 Base-Backbone interact. energy: -0.643 local terms energy: -275.614712 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -78.793 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -788.971354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.971354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.971354 (E_RNA) where: Base-Base interactions energy: -519.887 where: short stacking energy: -225.922 Base-Backbone interact. energy: -0.174 local terms energy: -268.909952 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -735.729602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.729602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.729602 (E_RNA) where: Base-Base interactions energy: -498.115 where: short stacking energy: -219.654 Base-Backbone interact. energy: -0.906 local terms energy: -236.708330 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -678.300149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.300149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.300149 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -179.658 Base-Backbone interact. energy: -2.815 local terms energy: -230.725643 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -51.308 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -554.833691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833691 (E_RNA) where: Base-Base interactions energy: -340.638 where: short stacking energy: -171.111 Base-Backbone interact. energy: 0.790 local terms energy: -214.985415 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -532.726324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.726324 (E_RNA) where: Base-Base interactions energy: -347.758 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.089 local terms energy: -184.879533 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -347.976169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.976169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.976169 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -110.389 Base-Backbone interact. energy: 2.272 local terms energy: -172.603569 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -9.504 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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -228.875389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.875389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.875389 (E_RNA) where: Base-Base interactions energy: -81.250 where: short stacking energy: -63.879 Base-Backbone interact. energy: -2.445 local terms energy: -145.180463 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -238.590771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.590771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.590771 (E_RNA) where: Base-Base interactions energy: -88.130 where: short stacking energy: -80.205 Base-Backbone interact. energy: 0.694 local terms energy: -151.155310 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -7.209 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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -922.512711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.512711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.512711 (E_RNA) where: Base-Base interactions energy: -629.869 where: short stacking energy: -264.291 Base-Backbone interact. energy: -0.646 local terms energy: -291.997359 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -86.721 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: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -833.384789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.384789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.384789 (E_RNA) where: Base-Base interactions energy: -573.214 where: short stacking energy: -263.665 Base-Backbone interact. energy: -0.651 local terms energy: -259.519850 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -850.676821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.676821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.676821 (E_RNA) where: Base-Base interactions energy: -587.158 where: short stacking energy: -255.980 Base-Backbone interact. energy: -0.969 local terms energy: -262.549659 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -756.095457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.095457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.095457 (E_RNA) where: Base-Base interactions energy: -499.563 where: short stacking energy: -225.720 Base-Backbone interact. energy: -1.597 local terms energy: -254.935427 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -648.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.833406 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -187.961 Base-Backbone interact. energy: -1.176 local terms energy: -219.465558 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -545.022802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.022802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022802 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -162.914 Base-Backbone interact. energy: 1.154 local terms energy: -194.943297 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -30.982 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -535.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.250177 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -140.909 Base-Backbone interact. energy: 0.349 local terms energy: -203.086421 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -340.058878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.058878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.058878 (E_RNA) where: Base-Base interactions energy: -185.559 where: short stacking energy: -99.918 Base-Backbone interact. energy: 0.291 local terms energy: -154.791012 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -263.405100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.405100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.405100 (E_RNA) where: Base-Base interactions energy: -124.854 where: short stacking energy: -103.307 Base-Backbone interact. energy: 1.904 local terms energy: -140.455006 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -226.349346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.349346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.349346 (E_RNA) where: Base-Base interactions energy: -76.276 where: short stacking energy: -44.752 Base-Backbone interact. energy: -0.997 local terms energy: -149.076217 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -13.874 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -913.002775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.002775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.002775 (E_RNA) where: Base-Base interactions energy: -632.890 where: short stacking energy: -266.048 Base-Backbone interact. energy: -1.266 local terms energy: -278.846703 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -806.300708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.300708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.300708 (E_RNA) where: Base-Base interactions energy: -552.150 where: short stacking energy: -240.495 Base-Backbone interact. energy: 0.629 local terms energy: -254.780182 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -867.145878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.145878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.145878 (E_RNA) where: Base-Base interactions energy: -595.152 where: short stacking energy: -254.301 Base-Backbone interact. energy: 0.559 local terms energy: -272.552522 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -81.047 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -761.553335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.553335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.553335 (E_RNA) where: Base-Base interactions energy: -502.149 where: short stacking energy: -236.600 Base-Backbone interact. energy: -0.642 local terms energy: -258.762875 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -77.003 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -642.140592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.140592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.140592 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -157.154 Base-Backbone interact. energy: 0.207 local terms energy: -202.294894 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.207 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: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -552.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.710976 (E_RNA) where: Base-Base interactions energy: -333.803 where: short stacking energy: -143.635 Base-Backbone interact. energy: -1.191 local terms energy: -217.716474 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -34.113 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -579.266888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266888 (E_RNA) where: Base-Base interactions energy: -374.848 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.116 local terms energy: -204.303557 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -45.425 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -340.898171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.898171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.898171 (E_RNA) where: Base-Base interactions energy: -165.491 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.364 local terms energy: -175.042780 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -24.754 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -260.677048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677048 (E_RNA) where: Base-Base interactions energy: -102.728 where: short stacking energy: -71.200 Base-Backbone interact. energy: 0.556 local terms energy: -158.504440 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -2.726 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -226.287297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.287297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.287297 (E_RNA) where: Base-Base interactions energy: -87.782 where: short stacking energy: -52.963 Base-Backbone interact. energy: 1.304 local terms energy: -139.809616 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: 4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -943.077192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.077192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.077192 (E_RNA) where: Base-Base interactions energy: -652.291 where: short stacking energy: -272.810 Base-Backbone interact. energy: -1.152 local terms energy: -289.633445 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -87.975 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -859.717490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.717490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.717490 (E_RNA) where: Base-Base interactions energy: -584.868 where: short stacking energy: -249.061 Base-Backbone interact. energy: -0.882 local terms energy: -273.966666 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -808.639319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.639319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.639319 (E_RNA) where: Base-Base interactions energy: -538.210 where: short stacking energy: -234.593 Base-Backbone interact. energy: -0.184 local terms energy: -270.245925 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -71.118 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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -757.834108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.834108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.834108 (E_RNA) where: Base-Base interactions energy: -490.344 where: short stacking energy: -234.693 Base-Backbone interact. energy: -2.176 local terms energy: -265.314299 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -75.940 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -625.793590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.793590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.793590 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -158.436 Base-Backbone interact. energy: 2.485 local terms energy: -226.259389 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -600.496596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.496596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496596 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.307 local terms energy: -211.840281 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -44.804 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -528.133460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.133460 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -141.748 Base-Backbone interact. energy: 1.840 local terms energy: -210.745848 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -354.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.814221 (E_RNA) where: Base-Base interactions energy: -169.653 where: short stacking energy: -93.838 Base-Backbone interact. energy: 1.208 local terms energy: -186.369215 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -21.839 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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -228.254779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.254779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.254779 (E_RNA) where: Base-Base interactions energy: -82.597 where: short stacking energy: -50.111 Base-Backbone interact. energy: 0.389 local terms energy: -146.046509 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: 4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -210.517454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.517454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.517454 (E_RNA) where: Base-Base interactions energy: -75.285 where: short stacking energy: -54.712 Base-Backbone interact. energy: 1.731 local terms energy: -136.963158 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: 18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -954.903310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.903310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.903310 (E_RNA) where: Base-Base interactions energy: -669.805 where: short stacking energy: -281.270 Base-Backbone interact. energy: -0.337 local terms energy: -284.761386 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -90.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -854.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.803012 (E_RNA) where: Base-Base interactions energy: -577.048 where: short stacking energy: -236.374 Base-Backbone interact. energy: -0.721 local terms energy: -277.033497 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -71.820 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -783.061261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.061261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.061261 (E_RNA) where: Base-Base interactions energy: -510.637 where: short stacking energy: -217.163 Base-Backbone interact. energy: -0.515 local terms energy: -271.909757 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -770.738555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.738555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.738555 (E_RNA) where: Base-Base interactions energy: -505.671 where: short stacking energy: -236.659 Base-Backbone interact. energy: 0.719 local terms energy: -265.787081 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -76.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -591.268017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268017 (E_RNA) where: Base-Base interactions energy: -372.802 where: short stacking energy: -172.640 Base-Backbone interact. energy: 0.651 local terms energy: -219.116952 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -599.697552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.697552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697552 (E_RNA) where: Base-Base interactions energy: -385.524 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.726 local terms energy: -213.447667 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -499.588355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.588355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.588355 (E_RNA) where: Base-Base interactions energy: -310.234 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.407 local terms energy: -188.946875 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -24.991 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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -372.724618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.724618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.724618 (E_RNA) where: Base-Base interactions energy: -175.829 where: short stacking energy: -111.043 Base-Backbone interact. energy: -1.057 local terms energy: -195.837929 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -232.193197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.193197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.193197 (E_RNA) where: Base-Base interactions energy: -89.645 where: short stacking energy: -60.821 Base-Backbone interact. energy: 1.471 local terms energy: -144.020113 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -17.565 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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -231.940253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.940253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.940253 (E_RNA) where: Base-Base interactions energy: -76.275 where: short stacking energy: -64.269 Base-Backbone interact. energy: -0.393 local terms energy: -155.272180 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -951.003337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.003337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.003337 (E_RNA) where: Base-Base interactions energy: -659.337 where: short stacking energy: -279.165 Base-Backbone interact. energy: 0.921 local terms energy: -292.586734 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -91.063 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -880.958210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.958210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.958210 (E_RNA) where: Base-Base interactions energy: -593.784 where: short stacking energy: -246.018 Base-Backbone interact. energy: -0.351 local terms energy: -286.823092 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -795.855423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.855423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.855423 (E_RNA) where: Base-Base interactions energy: -538.875 where: short stacking energy: -247.107 Base-Backbone interact. energy: 0.058 local terms energy: -257.038055 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -794.441565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.441565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.441565 (E_RNA) where: Base-Base interactions energy: -540.532 where: short stacking energy: -240.342 Base-Backbone interact. energy: -2.003 local terms energy: -251.906459 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -629.337841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.337841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.337841 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -174.608 Base-Backbone interact. energy: -1.966 local terms energy: -226.389869 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -616.141039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.141039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.141039 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -166.731 Base-Backbone interact. energy: -1.872 local terms energy: -227.805632 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -48.840 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -505.459054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.459054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.459054 (E_RNA) where: Base-Base interactions energy: -309.072 where: short stacking energy: -141.450 Base-Backbone interact. energy: 0.333 local terms energy: -196.720332 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -29.604 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -360.979328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.979328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.979328 (E_RNA) where: Base-Base interactions energy: -167.544 where: short stacking energy: -96.863 Base-Backbone interact. energy: -0.538 local terms energy: -192.897418 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -22.032 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -228.998242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.998242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.998242 (E_RNA) where: Base-Base interactions energy: -72.203 where: short stacking energy: -57.151 Base-Backbone interact. energy: 0.482 local terms energy: -157.276983 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: 10.027 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: 69 Temperature: 1.350000 Total energy: -211.822264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.822264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.822264 (E_RNA) where: Base-Base interactions energy: -73.911 where: short stacking energy: -61.311 Base-Backbone interact. energy: -1.937 local terms energy: -135.974247 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -21.908 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -935.551078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.551078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.551078 (E_RNA) where: Base-Base interactions energy: -643.562 where: short stacking energy: -272.013 Base-Backbone interact. energy: -1.061 local terms energy: -290.928024 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -85.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -884.443205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.443205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.443205 (E_RNA) where: Base-Base interactions energy: -606.046 where: short stacking energy: -259.397 Base-Backbone interact. energy: 1.612 local terms energy: -280.008829 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -83.080 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -779.870481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.870481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.870481 (E_RNA) where: Base-Base interactions energy: -524.781 where: short stacking energy: -220.019 Base-Backbone interact. energy: -1.594 local terms energy: -253.496183 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -58.774 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -776.996427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.996427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.996427 (E_RNA) where: Base-Base interactions energy: -519.323 where: short stacking energy: -213.048 Base-Backbone interact. energy: -1.331 local terms energy: -256.342673 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -72.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -634.399688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.399688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.399688 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.823 local terms energy: -190.352640 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -558.350587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.350587 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -131.259 Base-Backbone interact. energy: -1.441 local terms energy: -190.471716 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -33.435 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -538.192134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.192134 (E_RNA) where: Base-Base interactions energy: -329.767 where: short stacking energy: -159.847 Base-Backbone interact. energy: -1.347 local terms energy: -207.078332 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -372.570646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.570646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.570646 (E_RNA) where: Base-Base interactions energy: -199.193 where: short stacking energy: -93.967 Base-Backbone interact. energy: -1.022 local terms energy: -172.355164 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -30.593 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -223.208484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.208484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.208484 (E_RNA) where: Base-Base interactions energy: -85.917 where: short stacking energy: -61.594 Base-Backbone interact. energy: 0.037 local terms energy: -137.328533 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: 12.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -214.970341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.970341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.970341 (E_RNA) where: Base-Base interactions energy: -69.472 where: short stacking energy: -43.295 Base-Backbone interact. energy: 0.419 local terms energy: -145.916818 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: 14.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -950.149704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.149704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.149704 (E_RNA) where: Base-Base interactions energy: -647.595 where: short stacking energy: -273.389 Base-Backbone interact. energy: -0.254 local terms energy: -302.300895 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -87.308 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -858.772806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.772806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.772806 (E_RNA) where: Base-Base interactions energy: -585.765 where: short stacking energy: -256.783 Base-Backbone interact. energy: -0.705 local terms energy: -272.302601 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -75.416 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -780.149322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.149322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.149322 (E_RNA) where: Base-Base interactions energy: -545.015 where: short stacking energy: -221.995 Base-Backbone interact. energy: 0.657 local terms energy: -235.790771 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -62.683 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -777.430089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.430089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.430089 (E_RNA) where: Base-Base interactions energy: -515.843 where: short stacking energy: -220.161 Base-Backbone interact. energy: -1.581 local terms energy: -260.005351 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -63.051 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -640.714206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.714206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.714206 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -183.806 Base-Backbone interact. energy: -0.526 local terms energy: -235.173138 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -615.560842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.560842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.560842 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -171.828 Base-Backbone interact. energy: 0.438 local terms energy: -224.196220 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -42.956 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -530.578640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.578640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578640 (E_RNA) where: Base-Base interactions energy: -335.870 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.580 local terms energy: -194.128765 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -356.745198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.745198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.745198 (E_RNA) where: Base-Base interactions energy: -192.168 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.850 local terms energy: -163.727170 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -5.960 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -285.967644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.967644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.967644 (E_RNA) where: Base-Base interactions energy: -138.939 where: short stacking energy: -76.432 Base-Backbone interact. energy: 1.681 local terms energy: -148.708961 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -29.919 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -205.765006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.765006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.765006 (E_RNA) where: Base-Base interactions energy: -59.390 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.157 local terms energy: -146.218305 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: 11.962 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -953.621830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.621830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.621830 (E_RNA) where: Base-Base interactions energy: -677.540 where: short stacking energy: -278.991 Base-Backbone interact. energy: -0.829 local terms energy: -275.252828 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -86.395 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -870.207072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.207072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.207072 (E_RNA) where: Base-Base interactions energy: -605.309 where: short stacking energy: -263.367 Base-Backbone interact. energy: -1.920 local terms energy: -262.977822 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -83.467 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -799.383277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.383277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.383277 (E_RNA) where: Base-Base interactions energy: -536.474 where: short stacking energy: -225.660 Base-Backbone interact. energy: -0.575 local terms energy: -262.334016 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -750.342155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.342155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.342155 (E_RNA) where: Base-Base interactions energy: -511.146 where: short stacking energy: -216.989 Base-Backbone interact. energy: 0.326 local terms energy: -239.522049 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -61.682 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -636.966210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.966210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.966210 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -185.228 Base-Backbone interact. energy: -1.005 local terms energy: -226.892667 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -621.054918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.054918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.054918 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -177.174 Base-Backbone interact. energy: 1.039 local terms energy: -232.968504 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -495.770480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.770480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.770480 (E_RNA) where: Base-Base interactions energy: -311.780 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.425 local terms energy: -183.564555 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -389.907244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.907244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.907244 (E_RNA) where: Base-Base interactions energy: -225.102 where: short stacking energy: -115.140 Base-Backbone interact. energy: 0.085 local terms energy: -164.890424 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -18.505 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -343.338511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.338511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.338511 (E_RNA) where: Base-Base interactions energy: -179.080 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.627 local terms energy: -163.632028 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -4.918 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -215.449415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.449415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.449415 (E_RNA) where: Base-Base interactions energy: -97.666 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.852 local terms energy: -116.931672 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: 4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -956.719606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.719606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.719606 (E_RNA) where: Base-Base interactions energy: -658.993 where: short stacking energy: -269.306 Base-Backbone interact. energy: -0.237 local terms energy: -297.490555 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -42.716 tors. eta vs tors. theta energy: -82.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -859.489008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.489008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.489008 (E_RNA) where: Base-Base interactions energy: -598.152 where: short stacking energy: -251.347 Base-Backbone interact. energy: -0.238 local terms energy: -261.099331 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -78.026 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -806.747624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.747624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.747624 (E_RNA) where: Base-Base interactions energy: -556.569 where: short stacking energy: -249.736 Base-Backbone interact. energy: 6.120 local terms energy: -256.298084 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -738.080548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.080548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.080548 (E_RNA) where: Base-Base interactions energy: -499.296 where: short stacking energy: -207.702 Base-Backbone interact. energy: -1.824 local terms energy: -236.960548 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -663.413096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.413096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.413096 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -184.461 Base-Backbone interact. energy: -0.267 local terms energy: -228.617004 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -51.566 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -577.283613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.283613 (E_RNA) where: Base-Base interactions energy: -370.932 where: short stacking energy: -158.838 Base-Backbone interact. energy: -1.203 local terms energy: -205.148824 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -501.396355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396355 (E_RNA) where: Base-Base interactions energy: -293.832 where: short stacking energy: -148.517 Base-Backbone interact. energy: -1.096 local terms energy: -206.468804 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -456.659648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.659648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.659648 (E_RNA) where: Base-Base interactions energy: -246.675 where: short stacking energy: -152.843 Base-Backbone interact. energy: -1.008 local terms energy: -208.975772 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -33.904 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -401.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.955607 (E_RNA) where: Base-Base interactions energy: -225.848 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.310 local terms energy: -175.798473 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -23.807 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: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -224.932855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.932855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.932855 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -53.877 Base-Backbone interact. energy: -1.846 local terms energy: -161.433665 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -945.370127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.370127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.370127 (E_RNA) where: Base-Base interactions energy: -659.367 where: short stacking energy: -287.144 Base-Backbone interact. energy: -1.571 local terms energy: -284.432725 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -87.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -878.298949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.298949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.298949 (E_RNA) where: Base-Base interactions energy: -587.076 where: short stacking energy: -242.001 Base-Backbone interact. energy: -0.589 local terms energy: -290.633967 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -65.154 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -77.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -833.176973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.176973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.176973 (E_RNA) where: Base-Base interactions energy: -566.787 where: short stacking energy: -248.503 Base-Backbone interact. energy: -0.478 local terms energy: -265.912199 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -71.158 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -746.114401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.114401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.114401 (E_RNA) where: Base-Base interactions energy: -507.067 where: short stacking energy: -211.368 Base-Backbone interact. energy: -1.953 local terms energy: -237.094355 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -63.515 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: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -643.969102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.969102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.969102 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -195.585 Base-Backbone interact. energy: -0.584 local terms energy: -229.123337 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -62.284 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -582.022123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022123 (E_RNA) where: Base-Base interactions energy: -368.790 where: short stacking energy: -160.108 Base-Backbone interact. energy: 2.070 local terms energy: -215.302020 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -36.456 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -507.070597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.070597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.070597 (E_RNA) where: Base-Base interactions energy: -315.574 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.010 local terms energy: -191.486398 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -447.528737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.528737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.528737 (E_RNA) where: Base-Base interactions energy: -267.360 where: short stacking energy: -131.439 Base-Backbone interact. energy: 2.185 local terms energy: -182.353834 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -417.164456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.164456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.164456 (E_RNA) where: Base-Base interactions energy: -229.519 where: short stacking energy: -111.038 Base-Backbone interact. energy: 0.731 local terms energy: -188.375911 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -29.581 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: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -214.416976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.416976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.416976 (E_RNA) where: Base-Base interactions energy: -79.066 where: short stacking energy: -47.845 Base-Backbone interact. energy: -0.885 local terms energy: -134.466107 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: 7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -951.116933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.116933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.116933 (E_RNA) where: Base-Base interactions energy: -650.037 where: short stacking energy: -273.847 Base-Backbone interact. energy: 0.208 local terms energy: -301.287463 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -89.628 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -874.260296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.260296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.260296 (E_RNA) where: Base-Base interactions energy: -602.976 where: short stacking energy: -257.321 Base-Backbone interact. energy: -1.561 local terms energy: -269.723386 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -79.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -832.601647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.601647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.601647 (E_RNA) where: Base-Base interactions energy: -561.413 where: short stacking energy: -231.183 Base-Backbone interact. energy: -0.842 local terms energy: -270.346686 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -73.846 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -758.322651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.322651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.322651 (E_RNA) where: Base-Base interactions energy: -493.840 where: short stacking energy: -212.118 Base-Backbone interact. energy: -1.190 local terms energy: -263.293046 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -78.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -661.980835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.980835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.980835 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -201.374 Base-Backbone interact. energy: -0.198 local terms energy: -224.201217 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -57.967 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -617.708277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.708277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.708277 (E_RNA) where: Base-Base interactions energy: -387.183 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.950 local terms energy: -229.575527 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -58.250 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -529.513699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.513699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.513699 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -163.502 Base-Backbone interact. energy: 1.515 local terms energy: -199.712943 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -444.269135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.269135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.269135 (E_RNA) where: Base-Base interactions energy: -268.129 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.755 local terms energy: -175.384997 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -467.616703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.616703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.616703 (E_RNA) where: Base-Base interactions energy: -278.400 where: short stacking energy: -139.278 Base-Backbone interact. energy: 0.859 local terms energy: -190.075546 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -220.500044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.500044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.500044 (E_RNA) where: Base-Base interactions energy: -104.308 where: short stacking energy: -68.213 Base-Backbone interact. energy: 0.487 local terms energy: -116.679642 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: 22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -953.702455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.702455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.702455 (E_RNA) where: Base-Base interactions energy: -652.399 where: short stacking energy: -279.059 Base-Backbone interact. energy: -1.981 local terms energy: -299.322708 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -89.324 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -889.033609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.033609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.033609 (E_RNA) where: Base-Base interactions energy: -620.488 where: short stacking energy: -248.453 Base-Backbone interact. energy: -0.380 local terms energy: -268.165473 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -71.328 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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -838.425379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.425379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.425379 (E_RNA) where: Base-Base interactions energy: -582.550 where: short stacking energy: -241.319 Base-Backbone interact. energy: 1.455 local terms energy: -257.330438 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -782.445200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.445200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.445200 (E_RNA) where: Base-Base interactions energy: -523.620 where: short stacking energy: -227.333 Base-Backbone interact. energy: -1.407 local terms energy: -257.418255 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -68.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -701.313081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.313081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.313081 (E_RNA) where: Base-Base interactions energy: -462.896 where: short stacking energy: -189.280 Base-Backbone interact. energy: 0.834 local terms energy: -239.251047 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -654.213193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.213193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.213193 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -183.607 Base-Backbone interact. energy: -0.733 local terms energy: -230.800923 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -520.387541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.387541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.387541 (E_RNA) where: Base-Base interactions energy: -330.582 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.644 local terms energy: -189.162030 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -29.139 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: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -384.696352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.696352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.696352 (E_RNA) where: Base-Base interactions energy: -198.277 where: short stacking energy: -108.225 Base-Backbone interact. energy: -0.581 local terms energy: -185.838296 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -12.628 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -403.615920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.615920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.615920 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -105.220 Base-Backbone interact. energy: 0.103 local terms energy: -163.643409 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -17.882 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -206.620478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.620478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.620478 (E_RNA) where: Base-Base interactions energy: -59.534 where: short stacking energy: -40.290 Base-Backbone interact. energy: -0.156 local terms energy: -146.930729 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: 6.633 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -943.243002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.243002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.243002 (E_RNA) where: Base-Base interactions energy: -652.098 where: short stacking energy: -269.290 Base-Backbone interact. energy: -0.785 local terms energy: -290.359969 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -84.294 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -892.036360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.036360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.036360 (E_RNA) where: Base-Base interactions energy: -618.180 where: short stacking energy: -244.554 Base-Backbone interact. energy: -0.627 local terms energy: -273.229370 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -78.056 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -822.060699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.060699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.060699 (E_RNA) where: Base-Base interactions energy: -570.668 where: short stacking energy: -248.278 Base-Backbone interact. energy: -0.355 local terms energy: -251.037949 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -72.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -772.605622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.605622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.605622 (E_RNA) where: Base-Base interactions energy: -525.192 where: short stacking energy: -230.132 Base-Backbone interact. energy: 1.478 local terms energy: -248.891373 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -70.650 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -695.468407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.468407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.468407 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -199.077 Base-Backbone interact. energy: 1.724 local terms energy: -254.644730 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -68.779 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -596.724293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724293 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -178.300 Base-Backbone interact. energy: -1.341 local terms energy: -218.113025 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -50.105 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -543.035578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.035578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.035578 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -167.694 Base-Backbone interact. energy: 0.997 local terms energy: -192.340041 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -404.345716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.345716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.345716 (E_RNA) where: Base-Base interactions energy: -231.686 where: short stacking energy: -111.920 Base-Backbone interact. energy: -1.010 local terms energy: -171.649014 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -372.411036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.411036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.411036 (E_RNA) where: Base-Base interactions energy: -200.973 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.929 local terms energy: -170.508559 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -231.795937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.795937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.795937 (E_RNA) where: Base-Base interactions energy: -89.124 where: short stacking energy: -72.509 Base-Backbone interact. energy: -1.381 local terms energy: -141.291341 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -16.538 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -950.397212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.397212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.397212 (E_RNA) where: Base-Base interactions energy: -657.966 where: short stacking energy: -268.903 Base-Backbone interact. energy: -0.117 local terms energy: -292.314310 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -88.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -878.775050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.775050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.775050 (E_RNA) where: Base-Base interactions energy: -603.124 where: short stacking energy: -247.823 Base-Backbone interact. energy: -0.468 local terms energy: -275.183584 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -76.661 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: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -864.457420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.457420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.457420 (E_RNA) where: Base-Base interactions energy: -608.388 where: short stacking energy: -254.487 Base-Backbone interact. energy: -0.738 local terms energy: -255.331893 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -69.827 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -768.995420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.995420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.995420 (E_RNA) where: Base-Base interactions energy: -508.591 where: short stacking energy: -216.093 Base-Backbone interact. energy: -1.389 local terms energy: -259.015683 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -71.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -735.042001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.042001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.042001 (E_RNA) where: Base-Base interactions energy: -496.192 where: short stacking energy: -202.111 Base-Backbone interact. energy: -0.720 local terms energy: -238.130735 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -66.978 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -599.974297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974297 (E_RNA) where: Base-Base interactions energy: -380.408 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.137 local terms energy: -219.428962 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -42.247 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -507.581844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.581844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581844 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -133.140 Base-Backbone interact. energy: 0.104 local terms energy: -193.100902 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -422.039321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.039321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.039321 (E_RNA) where: Base-Base interactions energy: -239.728 where: short stacking energy: -114.919 Base-Backbone interact. energy: 3.566 local terms energy: -185.877057 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -37.926 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -372.677312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.677312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.677312 (E_RNA) where: Base-Base interactions energy: -197.581 where: short stacking energy: -100.653 Base-Backbone interact. energy: 1.359 local terms energy: -176.455390 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -11.680 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -210.037617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.037617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.037617 (E_RNA) where: Base-Base interactions energy: -64.918 where: short stacking energy: -49.675 Base-Backbone interact. energy: 1.899 local terms energy: -147.019427 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: 7.810 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -938.515755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.515755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.515755 (E_RNA) where: Base-Base interactions energy: -655.152 where: short stacking energy: -268.247 Base-Backbone interact. energy: 0.879 local terms energy: -284.242036 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -82.264 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -879.488738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.488738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.488738 (E_RNA) where: Base-Base interactions energy: -601.614 where: short stacking energy: -253.714 Base-Backbone interact. energy: -0.682 local terms energy: -277.193333 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -80.266 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -842.382974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.382974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.382974 (E_RNA) where: Base-Base interactions energy: -566.224 where: short stacking energy: -248.381 Base-Backbone interact. energy: 0.319 local terms energy: -276.477344 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -733.041183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.041183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.041183 (E_RNA) where: Base-Base interactions energy: -478.301 where: short stacking energy: -213.970 Base-Backbone interact. energy: -0.883 local terms energy: -253.857725 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -778.214606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.214606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.214606 (E_RNA) where: Base-Base interactions energy: -527.749 where: short stacking energy: -222.779 Base-Backbone interact. energy: -0.127 local terms energy: -250.338606 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -69.737 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: 79 Temperature: 1.150000 Total energy: -610.977143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.977143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.977143 (E_RNA) where: Base-Base interactions energy: -388.947 where: short stacking energy: -181.079 Base-Backbone interact. energy: -0.571 local terms energy: -221.458831 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -51.217 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -477.641468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.641468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.641468 (E_RNA) where: Base-Base interactions energy: -296.086 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.578 local terms energy: -180.977419 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -27.070 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -420.920598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.920598 (E_RNA) where: Base-Base interactions energy: -239.869 where: short stacking energy: -116.449 Base-Backbone interact. energy: 1.430 local terms energy: -182.481387 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -26.825 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -433.108941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.108941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.108941 (E_RNA) where: Base-Base interactions energy: -258.259 where: short stacking energy: -106.326 Base-Backbone interact. energy: -2.293 local terms energy: -172.557720 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -213.084781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.084781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.084781 (E_RNA) where: Base-Base interactions energy: -45.814 where: short stacking energy: -45.279 Base-Backbone interact. energy: 0.871 local terms energy: -168.141720 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -952.111219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.111219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.111219 (E_RNA) where: Base-Base interactions energy: -658.167 where: short stacking energy: -287.473 Base-Backbone interact. energy: 0.824 local terms energy: -294.768330 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -90.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -878.302698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.302698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.302698 (E_RNA) where: Base-Base interactions energy: -604.255 where: short stacking energy: -250.398 Base-Backbone interact. energy: 0.344 local terms energy: -274.392000 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -819.598015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.598015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.598015 (E_RNA) where: Base-Base interactions energy: -560.598 where: short stacking energy: -241.510 Base-Backbone interact. energy: -0.117 local terms energy: -258.882984 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -69.473 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: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -734.423052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.423052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.423052 (E_RNA) where: Base-Base interactions energy: -477.381 where: short stacking energy: -237.026 Base-Backbone interact. energy: -1.454 local terms energy: -255.588611 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -762.159461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.159461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.159461 (E_RNA) where: Base-Base interactions energy: -525.475 where: short stacking energy: -218.375 Base-Backbone interact. energy: -0.144 local terms energy: -236.540182 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -604.635880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635880 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -186.768 Base-Backbone interact. energy: -1.296 local terms energy: -221.499802 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -42.526 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: 80 Temperature: 1.200000 Total energy: -465.780760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.780760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.780760 (E_RNA) where: Base-Base interactions energy: -280.783 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.497 local terms energy: -184.500420 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -445.002949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.002949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.002949 (E_RNA) where: Base-Base interactions energy: -261.059 where: short stacking energy: -122.261 Base-Backbone interact. energy: 1.121 local terms energy: -185.064112 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -433.718880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.718880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.718880 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.373 local terms energy: -199.092501 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -27.481 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -217.888432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.888432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888432 (E_RNA) where: Base-Base interactions energy: -63.497 where: short stacking energy: -53.839 Base-Backbone interact. energy: 0.806 local terms energy: -155.197314 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: 2.325 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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -953.640429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.640429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.640429 (E_RNA) where: Base-Base interactions energy: -652.171 where: short stacking energy: -272.467 Base-Backbone interact. energy: -1.229 local terms energy: -300.240468 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -60.680 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -86.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -883.773241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.773241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.773241 (E_RNA) where: Base-Base interactions energy: -599.948 where: short stacking energy: -259.506 Base-Backbone interact. energy: 0.179 local terms energy: -284.004068 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -80.676 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: 81 Temperature: 1.000000 Total energy: -826.866169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.866169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.866169 (E_RNA) where: Base-Base interactions energy: -554.276 where: short stacking energy: -236.104 Base-Backbone interact. energy: 0.445 local terms energy: -273.035227 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -78.400 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -826.669609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.669609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.669609 (E_RNA) where: Base-Base interactions energy: -565.538 where: short stacking energy: -247.767 Base-Backbone interact. energy: 2.083 local terms energy: -263.215266 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -76.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -733.577006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.577006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.577006 (E_RNA) where: Base-Base interactions energy: -481.090 where: short stacking energy: -212.015 Base-Backbone interact. energy: -1.234 local terms energy: -251.253118 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -68.904 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -611.755371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.755371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.755371 (E_RNA) where: Base-Base interactions energy: -388.697 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.925 local terms energy: -222.133867 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -45.654 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -484.113267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113267 (E_RNA) where: Base-Base interactions energy: -287.930 where: short stacking energy: -130.310 Base-Backbone interact. energy: -2.894 local terms energy: -193.289948 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -416.637142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.637142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.637142 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.697 local terms energy: -155.177199 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -21.686 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -424.988304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.988304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.988304 (E_RNA) where: Base-Base interactions energy: -269.866 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.753 local terms energy: -154.369354 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -234.818560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.818560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.818560 (E_RNA) where: Base-Base interactions energy: -59.697 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.326 local terms energy: -174.795733 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -33.371 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -950.471021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.471021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.471021 (E_RNA) where: Base-Base interactions energy: -666.723 where: short stacking energy: -264.460 Base-Backbone interact. energy: -0.851 local terms energy: -282.896994 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -86.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -874.893004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.893004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.893004 (E_RNA) where: Base-Base interactions energy: -609.570 where: short stacking energy: -266.824 Base-Backbone interact. energy: -0.768 local terms energy: -264.554985 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -837.744465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.744465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.744465 (E_RNA) where: Base-Base interactions energy: -575.078 where: short stacking energy: -231.840 Base-Backbone interact. energy: 0.014 local terms energy: -262.679874 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -71.457 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -830.106879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.106879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.106879 (E_RNA) where: Base-Base interactions energy: -572.934 where: short stacking energy: -241.713 Base-Backbone interact. energy: -0.235 local terms energy: -256.937383 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -71.801 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -698.655926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.655926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.655926 (E_RNA) where: Base-Base interactions energy: -453.299 where: short stacking energy: -193.309 Base-Backbone interact. energy: 0.140 local terms energy: -245.497511 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -64.486 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -605.618713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618713 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.874 local terms energy: -226.508639 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -50.510 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -494.681470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.681470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.681470 (E_RNA) where: Base-Base interactions energy: -299.663 where: short stacking energy: -142.220 Base-Backbone interact. energy: 0.652 local terms energy: -195.670469 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -417.162794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.162794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.162794 (E_RNA) where: Base-Base interactions energy: -239.119 where: short stacking energy: -113.424 Base-Backbone interact. energy: -1.092 local terms energy: -176.951020 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -425.139787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.139787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.139787 (E_RNA) where: Base-Base interactions energy: -238.676 where: short stacking energy: -116.767 Base-Backbone interact. energy: 1.893 local terms energy: -188.357310 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -23.424 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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -216.908250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.908250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908250 (E_RNA) where: Base-Base interactions energy: -76.541 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.115 local terms energy: -140.252697 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -2.549 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -952.136595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.136595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.136595 (E_RNA) where: Base-Base interactions energy: -653.250 where: short stacking energy: -275.900 Base-Backbone interact. energy: -0.529 local terms energy: -298.357868 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -57.634 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -80.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -883.642149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.642149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.642149 (E_RNA) where: Base-Base interactions energy: -602.459 where: short stacking energy: -252.939 Base-Backbone interact. energy: -0.840 local terms energy: -280.343313 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -82.661 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -838.542051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.542051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.542051 (E_RNA) where: Base-Base interactions energy: -562.877 where: short stacking energy: -237.125 Base-Backbone interact. energy: -1.624 local terms energy: -274.040906 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -75.124 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: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -804.196994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.196994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.196994 (E_RNA) where: Base-Base interactions energy: -555.082 where: short stacking energy: -214.360 Base-Backbone interact. energy: -0.069 local terms energy: -249.046707 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -72.832 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -688.579899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.579899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.579899 (E_RNA) where: Base-Base interactions energy: -455.966 where: short stacking energy: -197.277 Base-Backbone interact. energy: -1.416 local terms energy: -231.197917 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -617.769588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.769588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.769588 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -177.486 Base-Backbone interact. energy: -0.728 local terms energy: -211.899694 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -527.228894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.228894 (E_RNA) where: Base-Base interactions energy: -333.963 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.627 local terms energy: -192.639557 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -442.398570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.398570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.398570 (E_RNA) where: Base-Base interactions energy: -276.987 where: short stacking energy: -152.607 Base-Backbone interact. energy: 1.370 local terms energy: -166.781900 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -385.345424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.345424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.345424 (E_RNA) where: Base-Base interactions energy: -250.266 where: short stacking energy: -121.423 Base-Backbone interact. energy: 2.338 local terms energy: -137.417014 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -245.773191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.773191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.773191 (E_RNA) where: Base-Base interactions energy: -97.948 where: short stacking energy: -65.420 Base-Backbone interact. energy: 4.492 local terms energy: -152.316810 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -935.038863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.038863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.038863 (E_RNA) where: Base-Base interactions energy: -652.950 where: short stacking energy: -271.838 Base-Backbone interact. energy: -1.296 local terms energy: -280.792840 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -85.480 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -855.333642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.333642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.333642 (E_RNA) where: Base-Base interactions energy: -585.259 where: short stacking energy: -249.193 Base-Backbone interact. energy: -0.400 local terms energy: -269.674862 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -79.433 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -838.570347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.570347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.570347 (E_RNA) where: Base-Base interactions energy: -561.000 where: short stacking energy: -240.095 Base-Backbone interact. energy: 2.521 local terms energy: -280.091994 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -75.433 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -821.519565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.519565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.519565 (E_RNA) where: Base-Base interactions energy: -568.160 where: short stacking energy: -238.567 Base-Backbone interact. energy: 1.228 local terms energy: -254.587908 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -706.595116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.595116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.595116 (E_RNA) where: Base-Base interactions energy: -475.084 where: short stacking energy: -198.649 Base-Backbone interact. energy: -0.514 local terms energy: -230.996813 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -61.514 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -611.225194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.225194 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.656 local terms energy: -227.415234 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -47.869 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: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -511.725523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.725523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725523 (E_RNA) where: Base-Base interactions energy: -321.474 where: short stacking energy: -155.694 Base-Backbone interact. energy: 0.395 local terms energy: -190.646742 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -28.693 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -433.768039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.768039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.768039 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -116.970 Base-Backbone interact. energy: 0.322 local terms energy: -168.930516 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -19.800 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -383.046344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.046344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.046344 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -87.514 Base-Backbone interact. energy: 4.299 local terms energy: -173.857096 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -8.541 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -214.511332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.511332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.511332 (E_RNA) where: Base-Base interactions energy: -79.190 where: short stacking energy: -60.283 Base-Backbone interact. energy: 0.416 local terms energy: -135.737733 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: 3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -924.988850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.988850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.988850 (E_RNA) where: Base-Base interactions energy: -644.406 where: short stacking energy: -261.453 Base-Backbone interact. energy: -1.676 local terms energy: -278.907122 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -81.286 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -848.556456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.556456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.556456 (E_RNA) where: Base-Base interactions energy: -578.731 where: short stacking energy: -245.625 Base-Backbone interact. energy: -0.379 local terms energy: -269.446451 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -76.345 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -847.118867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.118867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.118867 (E_RNA) where: Base-Base interactions energy: -572.187 where: short stacking energy: -258.549 Base-Backbone interact. energy: -0.126 local terms energy: -274.805803 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -79.836 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -793.902073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.902073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.902073 (E_RNA) where: Base-Base interactions energy: -548.109 where: short stacking energy: -227.741 Base-Backbone interact. energy: 1.253 local terms energy: -247.045581 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -64.535 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -704.161521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.161521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.161521 (E_RNA) where: Base-Base interactions energy: -473.018 where: short stacking energy: -220.075 Base-Backbone interact. energy: 3.745 local terms energy: -234.888624 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -605.653551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.653551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653551 (E_RNA) where: Base-Base interactions energy: -377.233 where: short stacking energy: -169.578 Base-Backbone interact. energy: 0.035 local terms energy: -228.455564 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -49.882 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -516.753277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.753277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.753277 (E_RNA) where: Base-Base interactions energy: -332.082 where: short stacking energy: -159.742 Base-Backbone interact. energy: -1.037 local terms energy: -183.634119 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -36.779 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -415.439342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.439342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.439342 (E_RNA) where: Base-Base interactions energy: -226.356 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.486 local terms energy: -188.597721 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -32.010 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: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -420.945595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.945595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.945595 (E_RNA) where: Base-Base interactions energy: -245.869 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.545 local terms energy: -174.532124 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -13.697 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -257.786386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.786386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.786386 (E_RNA) where: Base-Base interactions energy: -102.291 where: short stacking energy: -69.973 Base-Backbone interact. energy: 1.081 local terms energy: -156.576554 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -925.390402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.390402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.390402 (E_RNA) where: Base-Base interactions energy: -647.953 where: short stacking energy: -248.731 Base-Backbone interact. energy: -0.711 local terms energy: -276.726520 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -78.653 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -838.297040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.297040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.297040 (E_RNA) where: Base-Base interactions energy: -565.196 where: short stacking energy: -245.953 Base-Backbone interact. energy: -0.248 local terms energy: -272.853166 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -859.300572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.300572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.300572 (E_RNA) where: Base-Base interactions energy: -602.408 where: short stacking energy: -253.510 Base-Backbone interact. energy: -0.973 local terms energy: -255.919555 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -81.292 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -832.146260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.146260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.146260 (E_RNA) where: Base-Base interactions energy: -579.344 where: short stacking energy: -246.939 Base-Backbone interact. energy: 0.969 local terms energy: -253.771497 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -723.313816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.313816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.313816 (E_RNA) where: Base-Base interactions energy: -459.184 where: short stacking energy: -196.860 Base-Backbone interact. energy: -1.068 local terms energy: -263.061193 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -63.484 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: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -628.596533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.596533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.596533 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -157.652 Base-Backbone interact. energy: -1.001 local terms energy: -232.817487 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -57.405 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -537.687254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687254 (E_RNA) where: Base-Base interactions energy: -331.450 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.146 local terms energy: -206.091146 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -400.517828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.517828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.517828 (E_RNA) where: Base-Base interactions energy: -231.176 where: short stacking energy: -103.933 Base-Backbone interact. energy: -1.858 local terms energy: -167.483948 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -455.101444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.101444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.101444 (E_RNA) where: Base-Base interactions energy: -287.258 where: short stacking energy: -129.224 Base-Backbone interact. energy: 1.978 local terms energy: -169.822237 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -260.256842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.256842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.256842 (E_RNA) where: Base-Base interactions energy: -110.251 where: short stacking energy: -81.147 Base-Backbone interact. energy: -0.596 local terms energy: -149.409628 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: 3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -936.679926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.679926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.679926 (E_RNA) where: Base-Base interactions energy: -640.306 where: short stacking energy: -268.533 Base-Backbone interact. energy: -2.130 local terms energy: -294.244873 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -84.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -856.340329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.340329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.340329 (E_RNA) where: Base-Base interactions energy: -585.315 where: short stacking energy: -258.173 Base-Backbone interact. energy: 1.567 local terms energy: -272.591530 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -81.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -843.780138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.780138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.780138 (E_RNA) where: Base-Base interactions energy: -557.725 where: short stacking energy: -244.320 Base-Backbone interact. energy: -0.671 local terms energy: -285.384355 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -76.874 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -832.236086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.236086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.236086 (E_RNA) where: Base-Base interactions energy: -573.076 where: short stacking energy: -242.473 Base-Backbone interact. energy: -0.484 local terms energy: -258.675873 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -76.273 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -723.738778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.738778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.738778 (E_RNA) where: Base-Base interactions energy: -466.257 where: short stacking energy: -196.213 Base-Backbone interact. energy: 1.182 local terms energy: -258.663241 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -637.147158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.147158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.147158 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -174.849 Base-Backbone interact. energy: -1.272 local terms energy: -218.257069 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -518.546770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.546770 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.883 local terms energy: -195.589792 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -32.786 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -471.888566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.888566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.888566 (E_RNA) where: Base-Base interactions energy: -310.189 where: short stacking energy: -140.181 Base-Backbone interact. energy: 0.995 local terms energy: -162.694283 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -18.388 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -400.015846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.015846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.015846 (E_RNA) where: Base-Base interactions energy: -221.705 where: short stacking energy: -101.035 Base-Backbone interact. energy: 0.668 local terms energy: -178.979628 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -22.314 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -218.157785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.157785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.157785 (E_RNA) where: Base-Base interactions energy: -72.762 where: short stacking energy: -55.152 Base-Backbone interact. energy: -0.939 local terms energy: -144.456827 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: 10.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -942.995883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.995883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.995883 (E_RNA) where: Base-Base interactions energy: -657.599 where: short stacking energy: -284.711 Base-Backbone interact. energy: -0.767 local terms energy: -284.629453 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -81.617 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -849.532733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.532733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.532733 (E_RNA) where: Base-Base interactions energy: -572.611 where: short stacking energy: -245.689 Base-Backbone interact. energy: 1.451 local terms energy: -278.373181 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -78.417 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -848.562826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.562826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.562826 (E_RNA) where: Base-Base interactions energy: -574.570 where: short stacking energy: -243.939 Base-Backbone interact. energy: -0.728 local terms energy: -273.264760 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -78.229 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: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -831.958290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.958290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.958290 (E_RNA) where: Base-Base interactions energy: -572.161 where: short stacking energy: -247.320 Base-Backbone interact. energy: -1.304 local terms energy: -258.492722 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -71.492 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -749.959899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.959899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.959899 (E_RNA) where: Base-Base interactions energy: -499.606 where: short stacking energy: -208.112 Base-Backbone interact. energy: 0.436 local terms energy: -250.790096 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -72.765 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -624.169663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.169663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.169663 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -180.719 Base-Backbone interact. energy: -0.071 local terms energy: -232.559598 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -53.337 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -530.748932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.748932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.748932 (E_RNA) where: Base-Base interactions energy: -344.595 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.834 local terms energy: -185.319944 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -38.825 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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -495.424547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.424547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.424547 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -129.936 Base-Backbone interact. energy: 3.206 local terms energy: -187.419073 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -22.565 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -388.730936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.730936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.730936 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.540 local terms energy: -154.373588 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -12.310 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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -212.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.422483 (E_RNA) where: Base-Base interactions energy: -69.250 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.216 local terms energy: -142.956043 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: 12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -936.902204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.902204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.902204 (E_RNA) where: Base-Base interactions energy: -648.163 where: short stacking energy: -270.528 Base-Backbone interact. energy: -2.890 local terms energy: -285.848742 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -80.740 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -873.795178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.795178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.795178 (E_RNA) where: Base-Base interactions energy: -592.933 where: short stacking energy: -248.439 Base-Backbone interact. energy: -2.613 local terms energy: -278.249439 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -827.447614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.447614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.447614 (E_RNA) where: Base-Base interactions energy: -562.293 where: short stacking energy: -252.952 Base-Backbone interact. energy: -0.251 local terms energy: -264.902992 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -75.837 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -758.265135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.265135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.265135 (E_RNA) where: Base-Base interactions energy: -495.789 where: short stacking energy: -229.449 Base-Backbone interact. energy: -1.395 local terms energy: -261.081183 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -801.969493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.969493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.969493 (E_RNA) where: Base-Base interactions energy: -557.436 where: short stacking energy: -225.815 Base-Backbone interact. energy: -0.948 local terms energy: -243.584686 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -72.215 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: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -581.229489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229489 (E_RNA) where: Base-Base interactions energy: -358.774 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.167 local terms energy: -222.288916 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -42.974 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -569.323688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.323688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323688 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.594 local terms energy: -203.685069 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -514.952644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.952644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.952644 (E_RNA) where: Base-Base interactions energy: -336.554 where: short stacking energy: -151.801 Base-Backbone interact. energy: 0.487 local terms energy: -178.885203 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -26.869 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -381.870061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.870061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.870061 (E_RNA) where: Base-Base interactions energy: -213.764 where: short stacking energy: -114.251 Base-Backbone interact. energy: 2.018 local terms energy: -170.123390 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -223.242779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.242779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.242779 (E_RNA) where: Base-Base interactions energy: -74.583 where: short stacking energy: -66.199 Base-Backbone interact. energy: -0.441 local terms energy: -148.218816 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -35.345 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -925.780138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.780138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.780138 (E_RNA) where: Base-Base interactions energy: -646.551 where: short stacking energy: -267.204 Base-Backbone interact. energy: -0.780 local terms energy: -278.449118 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -82.599 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -858.416029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.416029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.416029 (E_RNA) where: Base-Base interactions energy: -577.570 where: short stacking energy: -240.108 Base-Backbone interact. energy: 0.651 local terms energy: -281.496496 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -45.007 tors. eta vs tors. theta energy: -75.336 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -847.187044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.187044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.187044 (E_RNA) where: Base-Base interactions energy: -571.795 where: short stacking energy: -250.716 Base-Backbone interact. energy: -1.392 local terms energy: -274.000843 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -78.821 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -719.356731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.356731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.356731 (E_RNA) where: Base-Base interactions energy: -457.726 where: short stacking energy: -223.995 Base-Backbone interact. energy: -2.343 local terms energy: -259.287594 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -68.351 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -808.971915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.971915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.971915 (E_RNA) where: Base-Base interactions energy: -549.550 where: short stacking energy: -232.810 Base-Backbone interact. energy: -0.854 local terms energy: -258.567658 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -77.350 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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -611.290950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.290950 (E_RNA) where: Base-Base interactions energy: -380.777 where: short stacking energy: -189.990 Base-Backbone interact. energy: -1.527 local terms energy: -228.986346 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -53.476 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -574.373242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373242 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.160 local terms energy: -189.776894 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -563.011041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.011041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011041 (E_RNA) where: Base-Base interactions energy: -347.025 where: short stacking energy: -154.714 Base-Backbone interact. energy: -1.845 local terms energy: -214.140629 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -383.926339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.926339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.926339 (E_RNA) where: Base-Base interactions energy: -229.323 where: short stacking energy: -116.166 Base-Backbone interact. energy: 3.199 local terms energy: -157.803194 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -21.659 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -212.154632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.154632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.154632 (E_RNA) where: Base-Base interactions energy: -77.453 where: short stacking energy: -55.553 Base-Backbone interact. energy: 0.017 local terms energy: -134.718330 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: 3.768 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -929.855199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.855199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.855199 (E_RNA) where: Base-Base interactions energy: -646.921 where: short stacking energy: -261.804 Base-Backbone interact. energy: -3.814 local terms energy: -279.119673 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -82.005 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -857.198463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.198463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.198463 (E_RNA) where: Base-Base interactions energy: -570.986 where: short stacking energy: -265.657 Base-Backbone interact. energy: 0.013 local terms energy: -286.225719 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -79.846 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: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -848.793176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.793176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.793176 (E_RNA) where: Base-Base interactions energy: -580.540 where: short stacking energy: -245.933 Base-Backbone interact. energy: 0.009 local terms energy: -268.261471 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -72.140 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -844.445111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.445111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.445111 (E_RNA) where: Base-Base interactions energy: -571.361 where: short stacking energy: -242.188 Base-Backbone interact. energy: 0.940 local terms energy: -274.023653 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -71.887 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -710.252180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.252180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.252180 (E_RNA) where: Base-Base interactions energy: -475.453 where: short stacking energy: -228.779 Base-Backbone interact. energy: -1.551 local terms energy: -233.247976 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -65.231 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -620.362326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.362326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.362326 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -173.253 Base-Backbone interact. energy: 0.139 local terms energy: -212.331390 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -611.152875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.152875 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.289 local terms energy: -221.784390 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -495.141554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.141554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.141554 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -142.081 Base-Backbone interact. energy: -2.411 local terms energy: -185.039847 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -363.008630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.008630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.008630 (E_RNA) where: Base-Base interactions energy: -207.987 where: short stacking energy: -99.710 Base-Backbone interact. energy: -1.370 local terms energy: -153.651881 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -214.502432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.502432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.502432 (E_RNA) where: Base-Base interactions energy: -94.188 where: short stacking energy: -77.454 Base-Backbone interact. energy: 0.815 local terms energy: -121.129230 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: 3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -936.945394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.945394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.945394 (E_RNA) where: Base-Base interactions energy: -649.110 where: short stacking energy: -265.386 Base-Backbone interact. energy: 0.023 local terms energy: -287.858728 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -86.523 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -867.269923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.269923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.269923 (E_RNA) where: Base-Base interactions energy: -580.010 where: short stacking energy: -243.545 Base-Backbone interact. energy: -0.115 local terms energy: -287.144788 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -863.789533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.789533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.789533 (E_RNA) where: Base-Base interactions energy: -580.219 where: short stacking energy: -260.501 Base-Backbone interact. energy: -1.842 local terms energy: -281.728021 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -82.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -839.860738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.860738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.860738 (E_RNA) where: Base-Base interactions energy: -570.164 where: short stacking energy: -240.310 Base-Backbone interact. energy: -0.310 local terms energy: -269.386865 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -73.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -693.760427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.760427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.760427 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -209.758 Base-Backbone interact. energy: 0.096 local terms energy: -240.478763 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -67.011 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -623.807443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.807443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.807443 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -182.520 Base-Backbone interact. energy: -3.176 local terms energy: -215.034477 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -58.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -620.745120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.745120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.745120 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -186.635 Base-Backbone interact. energy: -1.336 local terms energy: -206.834566 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -462.689870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.689870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.689870 (E_RNA) where: Base-Base interactions energy: -290.032 where: short stacking energy: -126.737 Base-Backbone interact. energy: -2.518 local terms energy: -170.139066 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -392.500551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.500551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.500551 (E_RNA) where: Base-Base interactions energy: -226.934 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.917 local terms energy: -164.649584 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -10.964 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: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -229.264228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.264228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.264228 (E_RNA) where: Base-Base interactions energy: -86.539 where: short stacking energy: -55.200 Base-Backbone interact. energy: 0.070 local terms energy: -142.794921 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: 14.881 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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -944.409230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.409230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.409230 (E_RNA) where: Base-Base interactions energy: -658.735 where: short stacking energy: -279.407 Base-Backbone interact. energy: -1.223 local terms energy: -284.451181 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -863.273069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.273069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.273069 (E_RNA) where: Base-Base interactions energy: -593.637 where: short stacking energy: -251.024 Base-Backbone interact. energy: -0.862 local terms energy: -268.774181 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -828.124521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.124521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.124521 (E_RNA) where: Base-Base interactions energy: -562.851 where: short stacking energy: -237.834 Base-Backbone interact. energy: -0.395 local terms energy: -264.878181 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -79.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -848.658504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.658504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.658504 (E_RNA) where: Base-Base interactions energy: -580.679 where: short stacking energy: -247.727 Base-Backbone interact. energy: -0.573 local terms energy: -267.407305 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -707.037984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.037984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.037984 (E_RNA) where: Base-Base interactions energy: -472.694 where: short stacking energy: -222.629 Base-Backbone interact. energy: 5.710 local terms energy: -240.053862 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -626.315002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.315002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.315002 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -186.372 Base-Backbone interact. energy: 0.153 local terms energy: -203.131428 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -46.855 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: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -609.775143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775143 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -169.338 Base-Backbone interact. energy: 0.039 local terms energy: -231.981159 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -479.440580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.440580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.440580 (E_RNA) where: Base-Base interactions energy: -280.176 where: short stacking energy: -142.632 Base-Backbone interact. energy: -1.908 local terms energy: -197.357143 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -29.822 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: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -387.198177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.198177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.198177 (E_RNA) where: Base-Base interactions energy: -220.285 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.425 local terms energy: -166.488976 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -234.121306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.121306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.121306 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -70.256 Base-Backbone interact. energy: 1.013 local terms energy: -130.474479 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -941.171268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.171268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.171268 (E_RNA) where: Base-Base interactions energy: -648.843 where: short stacking energy: -265.028 Base-Backbone interact. energy: -0.602 local terms energy: -291.725622 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -83.092 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: 94 Temperature: 0.950000 Total energy: -861.680232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.680232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.680232 (E_RNA) where: Base-Base interactions energy: -595.051 where: short stacking energy: -249.281 Base-Backbone interact. energy: -0.203 local terms energy: -266.426262 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -77.031 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -876.260783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.260783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.260783 (E_RNA) where: Base-Base interactions energy: -604.352 where: short stacking energy: -260.172 Base-Backbone interact. energy: -2.004 local terms energy: -269.905214 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -81.591 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -802.677074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.677074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.677074 (E_RNA) where: Base-Base interactions energy: -545.096 where: short stacking energy: -234.807 Base-Backbone interact. energy: -0.310 local terms energy: -257.271463 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -78.742 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -712.181596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.181596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.181596 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -230.871 Base-Backbone interact. energy: -0.513 local terms energy: -257.341646 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -77.154 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -620.772723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.772723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.772723 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -182.143 Base-Backbone interact. energy: 2.356 local terms energy: -226.536854 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -586.339532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.339532 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.657 local terms energy: -216.068582 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -49.340 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -479.984272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.984272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.984272 (E_RNA) where: Base-Base interactions energy: -288.060 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.623 local terms energy: -191.301812 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -251.000724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.000724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.000724 (E_RNA) where: Base-Base interactions energy: -92.640 where: short stacking energy: -72.761 Base-Backbone interact. energy: -2.072 local terms energy: -156.288131 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -25.435 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -345.570211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.570211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.570211 (E_RNA) where: Base-Base interactions energy: -203.221 where: short stacking energy: -92.444 Base-Backbone interact. energy: -1.886 local terms energy: -140.463186 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -7.528 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: 95 Temperature: 0.900000 Total energy: -927.933035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.933035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.933035 (E_RNA) where: Base-Base interactions energy: -656.303 where: short stacking energy: -281.613 Base-Backbone interact. energy: -0.423 local terms energy: -271.207620 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -81.777 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -877.237320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.237320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.237320 (E_RNA) where: Base-Base interactions energy: -609.839 where: short stacking energy: -252.855 Base-Backbone interact. energy: 2.349 local terms energy: -269.747517 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -872.436425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.436425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.436425 (E_RNA) where: Base-Base interactions energy: -608.847 where: short stacking energy: -261.084 Base-Backbone interact. energy: -0.662 local terms energy: -262.927541 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -77.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -796.904095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.904095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.904095 (E_RNA) where: Base-Base interactions energy: -553.446 where: short stacking energy: -229.692 Base-Backbone interact. energy: 4.039 local terms energy: -247.496449 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -713.696602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.696602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.696602 (E_RNA) where: Base-Base interactions energy: -464.805 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.006 local terms energy: -248.885449 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -620.881217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.881217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.881217 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -180.672 Base-Backbone interact. energy: -2.294 local terms energy: -214.532222 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -585.277558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.277558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277558 (E_RNA) where: Base-Base interactions energy: -373.021 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.719 local terms energy: -211.537308 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -38.433 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -461.286608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.286608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.286608 (E_RNA) where: Base-Base interactions energy: -286.053 where: short stacking energy: -134.721 Base-Backbone interact. energy: 0.414 local terms energy: -175.647813 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -240.343922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.343922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.343922 (E_RNA) where: Base-Base interactions energy: -91.674 where: short stacking energy: -70.753 Base-Backbone interact. energy: 2.122 local terms energy: -150.791801 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -291.308949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.308949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.308949 (E_RNA) where: Base-Base interactions energy: -143.338 where: short stacking energy: -73.573 Base-Backbone interact. energy: -1.309 local terms energy: -146.661402 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: 4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -939.081906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.081906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.081906 (E_RNA) where: Base-Base interactions energy: -658.527 where: short stacking energy: -276.775 Base-Backbone interact. energy: -0.897 local terms energy: -279.657947 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -90.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -877.011681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.011681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.011681 (E_RNA) where: Base-Base interactions energy: -596.242 where: short stacking energy: -241.712 Base-Backbone interact. energy: 0.049 local terms energy: -280.818272 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -878.900927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.900927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.900927 (E_RNA) where: Base-Base interactions energy: -609.296 where: short stacking energy: -243.660 Base-Backbone interact. energy: -0.134 local terms energy: -269.471255 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -778.031978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.031978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.031978 (E_RNA) where: Base-Base interactions energy: -533.097 where: short stacking energy: -228.550 Base-Backbone interact. energy: -2.230 local terms energy: -242.705638 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -714.118214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.118214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.118214 (E_RNA) where: Base-Base interactions energy: -476.370 where: short stacking energy: -207.465 Base-Backbone interact. energy: -0.205 local terms energy: -237.543954 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -70.160 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -690.254766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.254766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.254766 (E_RNA) where: Base-Base interactions energy: -443.635 where: short stacking energy: -186.974 Base-Backbone interact. energy: -1.679 local terms energy: -244.941053 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -60.753 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: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -587.900823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900823 (E_RNA) where: Base-Base interactions energy: -376.826 where: short stacking energy: -179.498 Base-Backbone interact. energy: -0.307 local terms energy: -210.767743 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -476.031662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.031662 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -143.801 Base-Backbone interact. energy: -1.268 local terms energy: -179.445222 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -30.121 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -315.548718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.548718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.548718 (E_RNA) where: Base-Base interactions energy: -155.496 where: short stacking energy: -68.309 Base-Backbone interact. energy: 0.714 local terms energy: -160.766274 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: 4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -232.241321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.241321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.241321 (E_RNA) where: Base-Base interactions energy: -84.435 where: short stacking energy: -65.374 Base-Backbone interact. energy: 2.324 local terms energy: -150.130330 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -25.516 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -938.412831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.412831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.412831 (E_RNA) where: Base-Base interactions energy: -663.177 where: short stacking energy: -269.507 Base-Backbone interact. energy: 0.987 local terms energy: -276.222435 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -82.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -858.615135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.615135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.615135 (E_RNA) where: Base-Base interactions energy: -587.285 where: short stacking energy: -242.017 Base-Backbone interact. energy: 0.551 local terms energy: -271.881449 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -74.514 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -879.977917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.977917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.977917 (E_RNA) where: Base-Base interactions energy: -617.074 where: short stacking energy: -252.798 Base-Backbone interact. energy: -0.897 local terms energy: -262.006644 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -791.633402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.633402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.633402 (E_RNA) where: Base-Base interactions energy: -541.293 where: short stacking energy: -238.379 Base-Backbone interact. energy: -0.222 local terms energy: -250.118306 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -68.632 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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -710.016458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.016458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.016458 (E_RNA) where: Base-Base interactions energy: -461.347 where: short stacking energy: -207.286 Base-Backbone interact. energy: -1.488 local terms energy: -247.181470 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -69.779 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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -694.518739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.518739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.518739 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -201.190 Base-Backbone interact. energy: -1.985 local terms energy: -245.095261 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -62.347 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -589.819634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819634 (E_RNA) where: Base-Base interactions energy: -374.431 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.455 local terms energy: -214.934215 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -506.715150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.715150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.715150 (E_RNA) where: Base-Base interactions energy: -317.889 where: short stacking energy: -149.166 Base-Backbone interact. energy: -1.143 local terms energy: -187.682957 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -37.337 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -280.633246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.633246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.633246 (E_RNA) where: Base-Base interactions energy: -131.986 where: short stacking energy: -90.610 Base-Backbone interact. energy: 0.814 local terms energy: -149.461542 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -5.412 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -277.449674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.449674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.449674 (E_RNA) where: Base-Base interactions energy: -133.001 where: short stacking energy: -73.981 Base-Backbone interact. energy: -2.869 local terms energy: -141.578937 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -963.705963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.705963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.705963 (E_RNA) where: Base-Base interactions energy: -669.921 where: short stacking energy: -271.568 Base-Backbone interact. energy: -0.694 local terms energy: -293.090953 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -89.783 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: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -871.193018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.193018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.193018 (E_RNA) where: Base-Base interactions energy: -608.833 where: short stacking energy: -245.001 Base-Backbone interact. energy: 0.003 local terms energy: -262.363510 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -73.737 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -876.646030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.646030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.646030 (E_RNA) where: Base-Base interactions energy: -592.350 where: short stacking energy: -245.287 Base-Backbone interact. energy: -0.486 local terms energy: -283.809877 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -79.001 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -788.795666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.795666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.795666 (E_RNA) where: Base-Base interactions energy: -534.647 where: short stacking energy: -215.083 Base-Backbone interact. energy: 0.383 local terms energy: -254.531880 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -64.347 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -719.103041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.103041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.103041 (E_RNA) where: Base-Base interactions energy: -493.917 where: short stacking energy: -232.940 Base-Backbone interact. energy: 0.603 local terms energy: -225.789200 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -672.676303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.676303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.676303 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -191.387 Base-Backbone interact. energy: -2.044 local terms energy: -233.905471 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -60.646 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -559.187241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187241 (E_RNA) where: Base-Base interactions energy: -351.387 where: short stacking energy: -154.119 Base-Backbone interact. energy: -1.798 local terms energy: -206.002340 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -563.124790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.124790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124790 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -156.999 Base-Backbone interact. energy: 0.165 local terms energy: -210.259907 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -320.378446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.378446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.378446 (E_RNA) where: Base-Base interactions energy: -155.461 where: short stacking energy: -83.779 Base-Backbone interact. energy: -1.953 local terms energy: -162.964186 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -6.588 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: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -293.421708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.421708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.421708 (E_RNA) where: Base-Base interactions energy: -125.145 where: short stacking energy: -81.180 Base-Backbone interact. energy: 0.201 local terms energy: -168.477665 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -1.534 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -960.091434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.091434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.091434 (E_RNA) where: Base-Base interactions energy: -660.903 where: short stacking energy: -278.293 Base-Backbone interact. energy: -0.899 local terms energy: -298.289584 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -82.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -860.717869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.717869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.717869 (E_RNA) where: Base-Base interactions energy: -606.505 where: short stacking energy: -246.766 Base-Backbone interact. energy: -0.877 local terms energy: -253.336732 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -886.038846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.038846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.038846 (E_RNA) where: Base-Base interactions energy: -617.939 where: short stacking energy: -253.475 Base-Backbone interact. energy: -0.104 local terms energy: -267.995690 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -78.990 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -808.404001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.404001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.404001 (E_RNA) where: Base-Base interactions energy: -536.067 where: short stacking energy: -243.056 Base-Backbone interact. energy: -0.206 local terms energy: -272.131413 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -68.812 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -733.025119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.025119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.025119 (E_RNA) where: Base-Base interactions energy: -473.693 where: short stacking energy: -208.865 Base-Backbone interact. energy: 0.179 local terms energy: -259.510772 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -666.581990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.581990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.581990 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -196.836 Base-Backbone interact. energy: -1.537 local terms energy: -225.455250 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -52.252 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -573.323754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323754 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -168.073 Base-Backbone interact. energy: 0.874 local terms energy: -207.935294 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -547.335143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.335143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335143 (E_RNA) where: Base-Base interactions energy: -348.676 where: short stacking energy: -159.899 Base-Backbone interact. energy: -1.314 local terms energy: -197.345663 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -35.979 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -315.599368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.599368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.599368 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -89.738 Base-Backbone interact. energy: 1.596 local terms energy: -164.073159 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -292.124003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.124003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.124003 (E_RNA) where: Base-Base interactions energy: -131.980 where: short stacking energy: -55.794 Base-Backbone interact. energy: -2.501 local terms energy: -157.643333 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: 2.773 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -947.549438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.549438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.549438 (E_RNA) where: Base-Base interactions energy: -646.753 where: short stacking energy: -274.501 Base-Backbone interact. energy: -1.204 local terms energy: -299.592453 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -65.897 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -88.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -877.668729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.668729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.668729 (E_RNA) where: Base-Base interactions energy: -596.651 where: short stacking energy: -241.380 Base-Backbone interact. energy: 1.432 local terms energy: -282.449622 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -78.088 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -879.613832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.613832 (E_RNA) where: Base-Base interactions energy: -606.467 where: short stacking energy: -249.193 Base-Backbone interact. energy: -1.474 local terms energy: -271.672364 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -800.778613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.778613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.778613 (E_RNA) where: Base-Base interactions energy: -531.713 where: short stacking energy: -233.829 Base-Backbone interact. energy: -0.787 local terms energy: -268.278645 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -75.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -706.261919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.261919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.261919 (E_RNA) where: Base-Base interactions energy: -467.329 where: short stacking energy: -211.022 Base-Backbone interact. energy: 0.007 local terms energy: -238.939849 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -63.574 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -648.303583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.303583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.303583 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -174.909 Base-Backbone interact. energy: -1.267 local terms energy: -211.408240 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -48.691 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -563.629130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629130 (E_RNA) where: Base-Base interactions energy: -349.661 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.372 local terms energy: -213.595947 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -521.939565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.939565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.939565 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -144.110 Base-Backbone interact. energy: -1.232 local terms energy: -183.546457 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -314.285921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.285921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285921 (E_RNA) where: Base-Base interactions energy: -163.840 where: short stacking energy: -83.088 Base-Backbone interact. energy: -1.617 local terms energy: -148.828416 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -2.056 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: 100 Temperature: 1.350000 Total energy: -296.237248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.237248 (E_RNA) where: Base-Base interactions energy: -144.235 where: short stacking energy: -80.191 Base-Backbone interact. energy: -2.464 local terms energy: -149.538256 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -937.532013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.532013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.532013 (E_RNA) where: Base-Base interactions energy: -654.191 where: short stacking energy: -284.605 Base-Backbone interact. energy: -1.851 local terms energy: -281.489655 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -85.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -887.644900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.644900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.644900 (E_RNA) where: Base-Base interactions energy: -608.260 where: short stacking energy: -245.393 Base-Backbone interact. energy: 1.099 local terms energy: -280.483511 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -75.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -880.366472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.366472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.366472 (E_RNA) where: Base-Base interactions energy: -612.316 where: short stacking energy: -256.890 Base-Backbone interact. energy: 0.053 local terms energy: -268.102824 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -80.890 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -811.461968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.461968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.461968 (E_RNA) where: Base-Base interactions energy: -547.864 where: short stacking energy: -236.637 Base-Backbone interact. energy: -0.085 local terms energy: -263.512902 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -712.359399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.359399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.359399 (E_RNA) where: Base-Base interactions energy: -471.851 where: short stacking energy: -197.557 Base-Backbone interact. energy: -0.766 local terms energy: -239.742467 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -59.350 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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -654.362059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.362059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.362059 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -190.738 Base-Backbone interact. energy: -0.832 local terms energy: -222.881593 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -64.525 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -565.258037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.258037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.258037 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.698 local terms energy: -199.708224 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -39.809 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -490.456148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.456148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.456148 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -144.713 Base-Backbone interact. energy: -1.035 local terms energy: -190.814108 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -30.238 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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -319.788676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.788676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.788676 (E_RNA) where: Base-Base interactions energy: -163.645 where: short stacking energy: -93.783 Base-Backbone interact. energy: 0.482 local terms energy: -156.625344 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -26.205 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -270.599477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.599477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.599477 (E_RNA) where: Base-Base interactions energy: -132.543 where: short stacking energy: -70.524 Base-Backbone interact. energy: 0.289 local terms energy: -138.345100 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -949.241671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.241671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.241671 (E_RNA) where: Base-Base interactions energy: -660.419 where: short stacking energy: -279.208 Base-Backbone interact. energy: 0.527 local terms energy: -289.350432 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -86.609 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -880.572958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.572958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.572958 (E_RNA) where: Base-Base interactions energy: -608.582 where: short stacking energy: -262.739 Base-Backbone interact. energy: 0.165 local terms energy: -272.155512 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -894.828050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.828050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.828050 (E_RNA) where: Base-Base interactions energy: -612.113 where: short stacking energy: -259.937 Base-Backbone interact. energy: -0.905 local terms energy: -281.810285 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -81.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -808.485600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.485600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.485600 (E_RNA) where: Base-Base interactions energy: -559.021 where: short stacking energy: -227.577 Base-Backbone interact. energy: -0.064 local terms energy: -249.400359 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -73.440 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -749.939425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.939425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.939425 (E_RNA) where: Base-Base interactions energy: -499.302 where: short stacking energy: -211.310 Base-Backbone interact. energy: -0.717 local terms energy: -249.920637 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -66.716 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -545.092494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.092494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.092494 (E_RNA) where: Base-Base interactions energy: -305.227 where: short stacking energy: -155.174 Base-Backbone interact. energy: 0.928 local terms energy: -240.793496 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -45.755 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: 102 Temperature: 1.200000 Total energy: -516.448555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.448555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.448555 (E_RNA) where: Base-Base interactions energy: -301.443 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.366 local terms energy: -214.639699 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -466.901197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.901197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.901197 (E_RNA) where: Base-Base interactions energy: -276.158 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.248 local terms energy: -190.494313 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -329.161836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.161836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.161836 (E_RNA) where: Base-Base interactions energy: -150.613 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.596 local terms energy: -177.952972 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -307.091185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.091185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.091185 (E_RNA) where: Base-Base interactions energy: -151.581 where: short stacking energy: -73.571 Base-Backbone interact. energy: -0.304 local terms energy: -155.206589 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -940.006742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.006742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.006742 (E_RNA) where: Base-Base interactions energy: -653.486 where: short stacking energy: -280.212 Base-Backbone interact. energy: 0.062 local terms energy: -286.583069 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -891.375162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.375162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.375162 (E_RNA) where: Base-Base interactions energy: -617.528 where: short stacking energy: -257.552 Base-Backbone interact. energy: -1.156 local terms energy: -272.691240 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -83.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -849.771712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.771712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.771712 (E_RNA) where: Base-Base interactions energy: -580.199 where: short stacking energy: -245.912 Base-Backbone interact. energy: 0.526 local terms energy: -270.098179 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -72.660 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: 103 Temperature: 1.050000 Total energy: -797.393497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.393497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.393497 (E_RNA) where: Base-Base interactions energy: -536.308 where: short stacking energy: -228.159 Base-Backbone interact. energy: -0.303 local terms energy: -260.782597 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -76.330 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -777.157138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.157138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.157138 (E_RNA) where: Base-Base interactions energy: -528.904 where: short stacking energy: -226.669 Base-Backbone interact. energy: -0.196 local terms energy: -248.057210 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -559.284597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.284597 (E_RNA) where: Base-Base interactions energy: -357.989 where: short stacking energy: -155.536 Base-Backbone interact. energy: 0.277 local terms energy: -201.572682 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -505.011515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.011515 (E_RNA) where: Base-Base interactions energy: -311.483 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.919 local terms energy: -192.610203 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -22.771 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -432.762899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.762899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.762899 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.033 local terms energy: -181.345164 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -321.052965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.052965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.052965 (E_RNA) where: Base-Base interactions energy: -185.565 where: short stacking energy: -101.096 Base-Backbone interact. energy: 0.940 local terms energy: -136.427220 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -295.459939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.459939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.459939 (E_RNA) where: Base-Base interactions energy: -154.459 where: short stacking energy: -93.976 Base-Backbone interact. energy: -0.327 local terms energy: -140.673407 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -1.264 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -945.923176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.923176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.923176 (E_RNA) where: Base-Base interactions energy: -655.472 where: short stacking energy: -272.152 Base-Backbone interact. energy: 0.128 local terms energy: -290.579000 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -86.141 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -895.479641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.479641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.479641 (E_RNA) where: Base-Base interactions energy: -625.972 where: short stacking energy: -246.470 Base-Backbone interact. energy: -1.683 local terms energy: -267.824321 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -83.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -833.462518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.462518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.462518 (E_RNA) where: Base-Base interactions energy: -554.805 where: short stacking energy: -236.034 Base-Backbone interact. energy: 3.230 local terms energy: -281.887379 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -786.092362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.092362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.092362 (E_RNA) where: Base-Base interactions energy: -550.283 where: short stacking energy: -250.514 Base-Backbone interact. energy: -0.067 local terms energy: -235.742189 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -73.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -765.739887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.739887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.739887 (E_RNA) where: Base-Base interactions energy: -526.462 where: short stacking energy: -223.370 Base-Backbone interact. energy: -1.442 local terms energy: -237.836108 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -57.887 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: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -587.001892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.001892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001892 (E_RNA) where: Base-Base interactions energy: -369.612 where: short stacking energy: -165.393 Base-Backbone interact. energy: -1.772 local terms energy: -215.617528 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -516.882896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.882896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.882896 (E_RNA) where: Base-Base interactions energy: -307.296 where: short stacking energy: -139.477 Base-Backbone interact. energy: 0.684 local terms energy: -210.270937 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -34.524 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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -511.074765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.074765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074765 (E_RNA) where: Base-Base interactions energy: -314.276 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.410 local terms energy: -196.389020 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -325.908567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.908567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.908567 (E_RNA) where: Base-Base interactions energy: -176.078 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.306 local terms energy: -149.524179 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -6.283 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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -309.370445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.370445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.370445 (E_RNA) where: Base-Base interactions energy: -149.158 where: short stacking energy: -79.480 Base-Backbone interact. energy: 1.123 local terms energy: -161.336239 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -8.773 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -962.198202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.198202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.198202 (E_RNA) where: Base-Base interactions energy: -674.938 where: short stacking energy: -270.810 Base-Backbone interact. energy: -1.376 local terms energy: -285.884503 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -82.327 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -899.672063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.672063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.672063 (E_RNA) where: Base-Base interactions energy: -613.504 where: short stacking energy: -259.988 Base-Backbone interact. energy: -0.422 local terms energy: -285.746157 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -79.673 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: 105 Temperature: 1.000000 Total energy: -829.798377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.798377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.798377 (E_RNA) where: Base-Base interactions energy: -569.014 where: short stacking energy: -245.132 Base-Backbone interact. energy: 1.017 local terms energy: -261.800606 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -783.895254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.895254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.895254 (E_RNA) where: Base-Base interactions energy: -523.517 where: short stacking energy: -213.320 Base-Backbone interact. energy: -0.706 local terms energy: -259.672802 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -74.097 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -756.273255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.273255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.273255 (E_RNA) where: Base-Base interactions energy: -504.133 where: short stacking energy: -223.540 Base-Backbone interact. energy: -1.392 local terms energy: -250.748022 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -68.952 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: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -572.198972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198972 (E_RNA) where: Base-Base interactions energy: -366.516 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.861 local terms energy: -204.822185 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -41.854 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -484.403593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.403593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.403593 (E_RNA) where: Base-Base interactions energy: -313.353 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.485 local terms energy: -170.565400 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -30.696 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -543.937771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.937771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.937771 (E_RNA) where: Base-Base interactions energy: -333.161 where: short stacking energy: -143.772 Base-Backbone interact. energy: -1.216 local terms energy: -209.560649 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -36.940 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -324.356298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.356298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.356298 (E_RNA) where: Base-Base interactions energy: -147.366 where: short stacking energy: -95.970 Base-Backbone interact. energy: -1.341 local terms energy: -175.649145 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -7.435 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -327.820010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.820010 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.654 local terms energy: -176.867943 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -23.360 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -969.586419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.586419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.586419 (E_RNA) where: Base-Base interactions energy: -682.629 where: short stacking energy: -279.908 Base-Backbone interact. energy: -1.475 local terms energy: -285.482854 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -894.304187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.304187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.304187 (E_RNA) where: Base-Base interactions energy: -630.770 where: short stacking energy: -258.028 Base-Backbone interact. energy: -2.996 local terms energy: -260.537856 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -80.932 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: 106 Temperature: 1.000000 Total energy: -829.009168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.009168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.009168 (E_RNA) where: Base-Base interactions energy: -561.184 where: short stacking energy: -237.705 Base-Backbone interact. energy: -1.347 local terms energy: -266.477750 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -71.674 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -800.622160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.622160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.622160 (E_RNA) where: Base-Base interactions energy: -549.354 where: short stacking energy: -239.489 Base-Backbone interact. energy: -0.215 local terms energy: -251.053619 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -767.475830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.475830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.475830 (E_RNA) where: Base-Base interactions energy: -511.726 where: short stacking energy: -219.501 Base-Backbone interact. energy: -1.298 local terms energy: -254.451618 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -511.537613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.537613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537613 (E_RNA) where: Base-Base interactions energy: -318.011 where: short stacking energy: -160.850 Base-Backbone interact. energy: 1.979 local terms energy: -195.506086 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -596.075355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075355 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -169.112 Base-Backbone interact. energy: 1.205 local terms energy: -227.409457 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -54.787 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -457.549695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.549695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.549695 (E_RNA) where: Base-Base interactions energy: -265.500 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.124 local terms energy: -191.925931 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -361.650102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.650102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.650102 (E_RNA) where: Base-Base interactions energy: -203.995 where: short stacking energy: -92.301 Base-Backbone interact. energy: 1.020 local terms energy: -158.675155 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -293.218198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.218198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.218198 (E_RNA) where: Base-Base interactions energy: -129.718 where: short stacking energy: -76.347 Base-Backbone interact. energy: -0.989 local terms energy: -162.511043 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -6.427 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -956.216863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.216863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.216863 (E_RNA) where: Base-Base interactions energy: -667.367 where: short stacking energy: -271.070 Base-Backbone interact. energy: -1.452 local terms energy: -287.397251 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -84.640 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -883.526897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.526897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.526897 (E_RNA) where: Base-Base interactions energy: -612.504 where: short stacking energy: -232.445 Base-Backbone interact. energy: -2.640 local terms energy: -268.382494 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -848.395358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.395358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.395358 (E_RNA) where: Base-Base interactions energy: -583.980 where: short stacking energy: -243.249 Base-Backbone interact. energy: 1.476 local terms energy: -265.891385 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -71.239 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -771.139705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.139705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.139705 (E_RNA) where: Base-Base interactions energy: -521.816 where: short stacking energy: -231.582 Base-Backbone interact. energy: 0.641 local terms energy: -249.964429 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -70.889 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -762.993064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.993064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.993064 (E_RNA) where: Base-Base interactions energy: -531.194 where: short stacking energy: -222.194 Base-Backbone interact. energy: -0.765 local terms energy: -231.034307 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -65.568 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -594.099372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.099372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.099372 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -193.184 Base-Backbone interact. energy: -0.160 local terms energy: -222.785092 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -477.546858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.546858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.546858 (E_RNA) where: Base-Base interactions energy: -269.985 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.709 local terms energy: -206.852769 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -459.718886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.718886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.718886 (E_RNA) where: Base-Base interactions energy: -296.609 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.988 local terms energy: -162.121177 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -14.282 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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -333.013548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.013548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.013548 (E_RNA) where: Base-Base interactions energy: -178.714 where: short stacking energy: -104.713 Base-Backbone interact. energy: 3.317 local terms energy: -157.616451 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -20.560 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -300.104148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.104148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.104148 (E_RNA) where: Base-Base interactions energy: -145.718 where: short stacking energy: -77.541 Base-Backbone interact. energy: -1.284 local terms energy: -153.101775 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -958.803547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.803547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.803547 (E_RNA) where: Base-Base interactions energy: -669.832 where: short stacking energy: -280.946 Base-Backbone interact. energy: -0.584 local terms energy: -288.388043 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -85.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -885.850554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.850554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.850554 (E_RNA) where: Base-Base interactions energy: -607.999 where: short stacking energy: -250.572 Base-Backbone interact. energy: -2.506 local terms energy: -275.344920 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -78.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -847.155852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.155852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.155852 (E_RNA) where: Base-Base interactions energy: -585.638 where: short stacking energy: -234.634 Base-Backbone interact. energy: -0.375 local terms energy: -261.142964 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -784.189600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.189600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.189600 (E_RNA) where: Base-Base interactions energy: -531.006 where: short stacking energy: -232.056 Base-Backbone interact. energy: 0.327 local terms energy: -253.510520 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -72.718 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -757.322144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.322144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.322144 (E_RNA) where: Base-Base interactions energy: -515.861 where: short stacking energy: -204.406 Base-Backbone interact. energy: -1.170 local terms energy: -240.290913 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -595.424203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424203 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.808 local terms energy: -226.677837 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -50.618 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: 108 Temperature: 1.200000 Total energy: -529.222020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.222020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.222020 (E_RNA) where: Base-Base interactions energy: -352.252 where: short stacking energy: -154.956 Base-Backbone interact. energy: 2.599 local terms energy: -179.569215 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -459.580153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.580153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.580153 (E_RNA) where: Base-Base interactions energy: -278.539 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.558 local terms energy: -180.482685 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -24.813 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -321.274120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.274120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.274120 (E_RNA) where: Base-Base interactions energy: -166.791 where: short stacking energy: -83.534 Base-Backbone interact. energy: -1.906 local terms energy: -152.576667 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -2.457 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -285.724043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.724043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.724043 (E_RNA) where: Base-Base interactions energy: -126.860 where: short stacking energy: -61.100 Base-Backbone interact. energy: 0.154 local terms energy: -159.017949 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -944.089382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.089382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.089382 (E_RNA) where: Base-Base interactions energy: -657.840 where: short stacking energy: -267.945 Base-Backbone interact. energy: 0.652 local terms energy: -286.901946 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -905.357804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.357804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.357804 (E_RNA) where: Base-Base interactions energy: -614.922 where: short stacking energy: -263.248 Base-Backbone interact. energy: 1.337 local terms energy: -291.773678 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -62.282 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -83.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -857.023217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.023217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.023217 (E_RNA) where: Base-Base interactions energy: -594.357 where: short stacking energy: -243.340 Base-Backbone interact. energy: -0.854 local terms energy: -261.812064 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -71.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -804.975077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.975077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.975077 (E_RNA) where: Base-Base interactions energy: -546.952 where: short stacking energy: -227.003 Base-Backbone interact. energy: 0.513 local terms energy: -258.536086 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -770.672759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.672759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.672759 (E_RNA) where: Base-Base interactions energy: -529.066 where: short stacking energy: -222.874 Base-Backbone interact. energy: -0.680 local terms energy: -240.926725 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -615.183009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.183009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.183009 (E_RNA) where: Base-Base interactions energy: -376.471 where: short stacking energy: -165.357 Base-Backbone interact. energy: -1.359 local terms energy: -237.353779 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -49.722 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -559.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773711 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -156.659 Base-Backbone interact. energy: 0.693 local terms energy: -184.145537 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -477.279354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.279354 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -148.773 Base-Backbone interact. energy: 0.075 local terms energy: -209.529648 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -31.475 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -314.106486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.106486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.106486 (E_RNA) where: Base-Base interactions energy: -142.037 where: short stacking energy: -80.446 Base-Backbone interact. energy: 0.703 local terms energy: -172.771803 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -21.764 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: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -279.436854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.436854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.436854 (E_RNA) where: Base-Base interactions energy: -122.495 where: short stacking energy: -63.785 Base-Backbone interact. energy: 0.221 local terms energy: -157.162945 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -20.222 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -916.397808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.397808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.397808 (E_RNA) where: Base-Base interactions energy: -633.229 where: short stacking energy: -277.621 Base-Backbone interact. energy: -0.328 local terms energy: -282.840839 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -83.470 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -911.575353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.575353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.575353 (E_RNA) where: Base-Base interactions energy: -632.309 where: short stacking energy: -272.618 Base-Backbone interact. energy: 0.642 local terms energy: -279.908487 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -79.262 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: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -851.609492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.609492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.609492 (E_RNA) where: Base-Base interactions energy: -582.151 where: short stacking energy: -245.785 Base-Backbone interact. energy: -1.675 local terms energy: -267.783771 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -69.845 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -791.832022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.832022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.832022 (E_RNA) where: Base-Base interactions energy: -535.300 where: short stacking energy: -234.632 Base-Backbone interact. energy: -1.371 local terms energy: -255.161056 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -768.725236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.725236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.725236 (E_RNA) where: Base-Base interactions energy: -538.261 where: short stacking energy: -241.693 Base-Backbone interact. energy: -0.541 local terms energy: -229.923103 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -73.956 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -600.957382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.957382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957382 (E_RNA) where: Base-Base interactions energy: -379.532 where: short stacking energy: -184.789 Base-Backbone interact. energy: 0.725 local terms energy: -222.149626 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -49.557 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -589.929170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.929170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929170 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -168.327 Base-Backbone interact. energy: -1.380 local terms energy: -203.922022 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -453.355871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.355871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.355871 (E_RNA) where: Base-Base interactions energy: -273.566 where: short stacking energy: -128.490 Base-Backbone interact. energy: -1.123 local terms energy: -178.667117 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -29.659 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -309.751315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.751315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.751315 (E_RNA) where: Base-Base interactions energy: -135.823 where: short stacking energy: -80.510 Base-Backbone interact. energy: -1.262 local terms energy: -172.666591 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -13.004 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -305.537854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.537854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.537854 (E_RNA) where: Base-Base interactions energy: -149.389 where: short stacking energy: -91.388 Base-Backbone interact. energy: -1.794 local terms energy: -154.354656 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -3.153 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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -914.686086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.686086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.686086 (E_RNA) where: Base-Base interactions energy: -634.833 where: short stacking energy: -258.804 Base-Backbone interact. energy: -0.205 local terms energy: -279.648752 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -82.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -913.719856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.719856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.719856 (E_RNA) where: Base-Base interactions energy: -630.641 where: short stacking energy: -260.502 Base-Backbone interact. energy: 0.472 local terms energy: -283.550881 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -79.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -855.804048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.804048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.804048 (E_RNA) where: Base-Base interactions energy: -580.102 where: short stacking energy: -257.894 Base-Backbone interact. energy: 1.657 local terms energy: -277.359636 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -77.222 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -784.559385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.559385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.559385 (E_RNA) where: Base-Base interactions energy: -515.091 where: short stacking energy: -234.076 Base-Backbone interact. energy: 1.279 local terms energy: -270.747515 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -775.216260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.216260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.216260 (E_RNA) where: Base-Base interactions energy: -520.643 where: short stacking energy: -221.179 Base-Backbone interact. energy: -0.852 local terms energy: -253.720827 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -75.273 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -590.437792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437792 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -160.714 Base-Backbone interact. energy: -1.204 local terms energy: -207.206651 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -578.196646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.196646 (E_RNA) where: Base-Base interactions energy: -383.625 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.436 local terms energy: -194.136258 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -418.707623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.707623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.707623 (E_RNA) where: Base-Base interactions energy: -227.529 where: short stacking energy: -113.227 Base-Backbone interact. energy: -2.860 local terms energy: -188.318501 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -20.168 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -323.851678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.851678 (E_RNA) where: Base-Base interactions energy: -158.408 where: short stacking energy: -95.428 Base-Backbone interact. energy: -0.356 local terms energy: -165.088086 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -312.693141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.693141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.693141 (E_RNA) where: Base-Base interactions energy: -163.708 where: short stacking energy: -99.659 Base-Backbone interact. energy: 0.154 local terms energy: -149.139196 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: 3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -932.929158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.929158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.929158 (E_RNA) where: Base-Base interactions energy: -639.009 where: short stacking energy: -251.083 Base-Backbone interact. energy: -0.115 local terms energy: -293.805677 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -81.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -897.143095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.143095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.143095 (E_RNA) where: Base-Base interactions energy: -617.807 where: short stacking energy: -254.873 Base-Backbone interact. energy: -1.824 local terms energy: -277.512028 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -80.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -846.412767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.412767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.412767 (E_RNA) where: Base-Base interactions energy: -589.764 where: short stacking energy: -249.620 Base-Backbone interact. energy: -1.297 local terms energy: -255.351503 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -762.958050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.958050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.958050 (E_RNA) where: Base-Base interactions energy: -500.483 where: short stacking energy: -226.311 Base-Backbone interact. energy: -0.636 local terms energy: -261.838331 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -66.039 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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -773.872161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.872161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.872161 (E_RNA) where: Base-Base interactions energy: -525.755 where: short stacking energy: -239.381 Base-Backbone interact. energy: -1.551 local terms energy: -246.566251 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -591.264329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264329 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -156.415 Base-Backbone interact. energy: -1.308 local terms energy: -220.866352 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -43.814 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -567.081313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081313 (E_RNA) where: Base-Base interactions energy: -375.745 where: short stacking energy: -160.448 Base-Backbone interact. energy: 0.851 local terms energy: -192.187355 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -31.720 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -371.907501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.907501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907501 (E_RNA) where: Base-Base interactions energy: -204.232 where: short stacking energy: -109.313 Base-Backbone interact. energy: -1.637 local terms energy: -166.038954 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -17.778 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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -303.541460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.541460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.541460 (E_RNA) where: Base-Base interactions energy: -146.527 where: short stacking energy: -84.437 Base-Backbone interact. energy: 0.209 local terms energy: -157.224024 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -282.170021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.170021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.170021 (E_RNA) where: Base-Base interactions energy: -139.778 where: short stacking energy: -74.450 Base-Backbone interact. energy: -1.584 local terms energy: -140.808457 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -941.988831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.988831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.988831 (E_RNA) where: Base-Base interactions energy: -653.352 where: short stacking energy: -269.205 Base-Backbone interact. energy: -0.199 local terms energy: -288.437808 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -82.524 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -861.658761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.658761 (E_RNA) where: Base-Base interactions energy: -596.290 where: short stacking energy: -252.535 Base-Backbone interact. energy: -0.841 local terms energy: -264.527508 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -76.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -831.743232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.743232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.743232 (E_RNA) where: Base-Base interactions energy: -582.402 where: short stacking energy: -238.325 Base-Backbone interact. energy: 0.310 local terms energy: -249.651374 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -69.354 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: 113 Temperature: 1.050000 Total energy: -770.814454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.814454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.814454 (E_RNA) where: Base-Base interactions energy: -506.408 where: short stacking energy: -235.815 Base-Backbone interact. energy: -0.445 local terms energy: -263.961647 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -70.665 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -763.275547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.275547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.275547 (E_RNA) where: Base-Base interactions energy: -503.225 where: short stacking energy: -230.147 Base-Backbone interact. energy: -0.448 local terms energy: -259.601860 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -564.390424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390424 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.398 local terms energy: -199.017735 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -584.744035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744035 (E_RNA) where: Base-Base interactions energy: -381.934 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.472 local terms energy: -202.337152 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -472.181040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.181040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.181040 (E_RNA) where: Base-Base interactions energy: -298.433 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.492 local terms energy: -173.255719 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -323.195403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.195403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.195403 (E_RNA) where: Base-Base interactions energy: -164.895 where: short stacking energy: -81.341 Base-Backbone interact. energy: 1.622 local terms energy: -159.922720 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.156 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -282.660284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.660284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.660284 (E_RNA) where: Base-Base interactions energy: -143.289 where: short stacking energy: -71.537 Base-Backbone interact. energy: -1.370 local terms energy: -138.001212 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: 10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -928.577729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.577729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.577729 (E_RNA) where: Base-Base interactions energy: -642.105 where: short stacking energy: -264.940 Base-Backbone interact. energy: -0.855 local terms energy: -285.616987 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -80.386 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -867.144873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.144873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.144873 (E_RNA) where: Base-Base interactions energy: -598.840 where: short stacking energy: -243.149 Base-Backbone interact. energy: -1.568 local terms energy: -266.736629 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -72.919 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -831.073373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.073373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.073373 (E_RNA) where: Base-Base interactions energy: -562.430 where: short stacking energy: -241.549 Base-Backbone interact. energy: -0.839 local terms energy: -267.804045 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -794.507490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.507490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.507490 (E_RNA) where: Base-Base interactions energy: -518.009 where: short stacking energy: -251.662 Base-Backbone interact. energy: -0.937 local terms energy: -275.561628 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -82.806 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -769.866346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.866346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.866346 (E_RNA) where: Base-Base interactions energy: -507.680 where: short stacking energy: -214.844 Base-Backbone interact. energy: -1.154 local terms energy: -261.032772 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -73.340 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -590.822866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822866 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -160.163 Base-Backbone interact. energy: -1.304 local terms energy: -212.054637 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -553.331636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331636 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -160.602 Base-Backbone interact. energy: -1.209 local terms energy: -205.605721 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -437.585807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.585807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.585807 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -119.478 Base-Backbone interact. energy: 2.990 local terms energy: -181.465100 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -302.170878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.170878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.170878 (E_RNA) where: Base-Base interactions energy: -157.064 where: short stacking energy: -83.881 Base-Backbone interact. energy: 1.775 local terms energy: -146.882163 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -5.248 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -289.148250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.148250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.148250 (E_RNA) where: Base-Base interactions energy: -121.791 where: short stacking energy: -64.009 Base-Backbone interact. energy: -1.501 local terms energy: -165.856352 where: bonds (distance) C4'-P energy: -54.350 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: 5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -932.087236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.087236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.087236 (E_RNA) where: Base-Base interactions energy: -641.673 where: short stacking energy: -287.092 Base-Backbone interact. energy: 0.148 local terms energy: -290.563012 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -84.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -866.564709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.564709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.564709 (E_RNA) where: Base-Base interactions energy: -593.559 where: short stacking energy: -258.671 Base-Backbone interact. energy: -0.426 local terms energy: -272.579796 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -84.369 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -854.809087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.809087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.809087 (E_RNA) where: Base-Base interactions energy: -573.656 where: short stacking energy: -240.029 Base-Backbone interact. energy: 0.510 local terms energy: -281.663450 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -78.901 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -765.168330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.168330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.168330 (E_RNA) where: Base-Base interactions energy: -518.893 where: short stacking energy: -226.245 Base-Backbone interact. energy: 0.352 local terms energy: -246.627214 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -63.944 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -781.029461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.029461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.029461 (E_RNA) where: Base-Base interactions energy: -541.899 where: short stacking energy: -222.868 Base-Backbone interact. energy: -0.755 local terms energy: -238.375805 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -74.140 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: 115 Temperature: 1.150000 Total energy: -588.202690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202690 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.506 local terms energy: -209.547664 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -546.262210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.262210 (E_RNA) where: Base-Base interactions energy: -356.917 where: short stacking energy: -148.910 Base-Backbone interact. energy: 0.668 local terms energy: -190.012807 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -446.249135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.249135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.249135 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.351 local terms energy: -180.774543 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -317.708444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.708444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.708444 (E_RNA) where: Base-Base interactions energy: -169.215 where: short stacking energy: -98.589 Base-Backbone interact. energy: 0.671 local terms energy: -149.165055 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -14.508 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -339.153958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.153958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153958 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.929 local terms energy: -154.060118 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -909.257376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.257376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.257376 (E_RNA) where: Base-Base interactions energy: -628.634 where: short stacking energy: -263.091 Base-Backbone interact. energy: -0.291 local terms energy: -280.332736 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -77.913 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -884.392757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.392757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.392757 (E_RNA) where: Base-Base interactions energy: -613.490 where: short stacking energy: -256.672 Base-Backbone interact. energy: -0.374 local terms energy: -270.528940 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -78.387 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -843.011716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.011716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.011716 (E_RNA) where: Base-Base interactions energy: -566.700 where: short stacking energy: -234.173 Base-Backbone interact. energy: -0.432 local terms energy: -275.879156 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -76.557 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: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -748.153283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.153283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.153283 (E_RNA) where: Base-Base interactions energy: -477.833 where: short stacking energy: -212.032 Base-Backbone interact. energy: -0.677 local terms energy: -269.643037 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -61.905 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -757.893269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.893269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.893269 (E_RNA) where: Base-Base interactions energy: -507.845 where: short stacking energy: -237.025 Base-Backbone interact. energy: -0.131 local terms energy: -249.917354 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -75.944 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: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -609.208126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.208126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208126 (E_RNA) where: Base-Base interactions energy: -384.398 where: short stacking energy: -179.272 Base-Backbone interact. energy: -0.711 local terms energy: -224.098943 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -556.306681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306681 (E_RNA) where: Base-Base interactions energy: -375.544 where: short stacking energy: -152.641 Base-Backbone interact. energy: 1.511 local terms energy: -182.274059 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -461.184338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.184338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.184338 (E_RNA) where: Base-Base interactions energy: -281.404 where: short stacking energy: -133.510 Base-Backbone interact. energy: -0.267 local terms energy: -179.513733 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -315.655960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.655960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.655960 (E_RNA) where: Base-Base interactions energy: -158.661 where: short stacking energy: -94.922 Base-Backbone interact. energy: -1.119 local terms energy: -155.875719 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -11.297 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -271.345998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.345998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.345998 (E_RNA) where: Base-Base interactions energy: -118.460 where: short stacking energy: -64.946 Base-Backbone interact. energy: -1.398 local terms energy: -151.487502 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -943.230001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.230001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.230001 (E_RNA) where: Base-Base interactions energy: -647.291 where: short stacking energy: -269.494 Base-Backbone interact. energy: -1.078 local terms energy: -294.860822 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -85.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -888.142018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.142018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.142018 (E_RNA) where: Base-Base interactions energy: -603.762 where: short stacking energy: -263.374 Base-Backbone interact. energy: -0.141 local terms energy: -284.238747 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -83.584 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -879.176186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.176186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.176186 (E_RNA) where: Base-Base interactions energy: -620.821 where: short stacking energy: -261.558 Base-Backbone interact. energy: -0.462 local terms energy: -257.892832 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -762.714855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.714855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.714855 (E_RNA) where: Base-Base interactions energy: -505.022 where: short stacking energy: -245.858 Base-Backbone interact. energy: -0.424 local terms energy: -257.268539 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -66.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -721.292723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.292723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.292723 (E_RNA) where: Base-Base interactions energy: -475.034 where: short stacking energy: -205.813 Base-Backbone interact. energy: 2.821 local terms energy: -249.079919 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -63.505 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: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -636.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.140568 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -201.553 Base-Backbone interact. energy: 1.881 local terms energy: -225.683295 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -545.398075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.398075 (E_RNA) where: Base-Base interactions energy: -349.149 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.248 local terms energy: -196.000874 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -38.732 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -451.133840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.133840 (E_RNA) where: Base-Base interactions energy: -252.539 where: short stacking energy: -121.878 Base-Backbone interact. energy: 0.192 local terms energy: -198.787147 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -51.088 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -282.675859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.675859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.675859 (E_RNA) where: Base-Base interactions energy: -129.584 where: short stacking energy: -81.568 Base-Backbone interact. energy: 1.934 local terms energy: -155.025539 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -273.067081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.067081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.067081 (E_RNA) where: Base-Base interactions energy: -134.081 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.669 local terms energy: -138.317555 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -1.767 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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -944.509249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.509249 (E_RNA) where: Base-Base interactions energy: -649.567 where: short stacking energy: -276.801 Base-Backbone interact. energy: -1.266 local terms energy: -293.676309 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -63.936 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -83.069 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -856.489662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.489662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.489662 (E_RNA) where: Base-Base interactions energy: -595.047 where: short stacking energy: -246.652 Base-Backbone interact. energy: -1.424 local terms energy: -260.018541 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -853.821549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.821549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.821549 (E_RNA) where: Base-Base interactions energy: -596.057 where: short stacking energy: -266.415 Base-Backbone interact. energy: -0.392 local terms energy: -257.372712 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -775.316969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.316969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.316969 (E_RNA) where: Base-Base interactions energy: -525.725 where: short stacking energy: -237.569 Base-Backbone interact. energy: -0.120 local terms energy: -249.472282 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -74.775 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -623.004811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.004811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.004811 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -182.955 Base-Backbone interact. energy: -1.219 local terms energy: -221.570513 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -51.767 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: 118 Temperature: 1.150000 Total energy: -713.282296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.282296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.282296 (E_RNA) where: Base-Base interactions energy: -483.191 where: short stacking energy: -190.180 Base-Backbone interact. energy: -1.623 local terms energy: -228.468375 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -548.825970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.825970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.825970 (E_RNA) where: Base-Base interactions energy: -351.574 where: short stacking energy: -153.470 Base-Backbone interact. energy: 1.121 local terms energy: -198.372568 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -33.431 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: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -438.266741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.266741 (E_RNA) where: Base-Base interactions energy: -264.798 where: short stacking energy: -118.015 Base-Backbone interact. energy: -1.891 local terms energy: -171.577353 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -302.388134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.388134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.388134 (E_RNA) where: Base-Base interactions energy: -150.826 where: short stacking energy: -100.486 Base-Backbone interact. energy: -2.259 local terms energy: -149.302435 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -9.515 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -267.836316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.836316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.836316 (E_RNA) where: Base-Base interactions energy: -122.229 where: short stacking energy: -81.258 Base-Backbone interact. energy: 2.393 local terms energy: -148.001010 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -20.135 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -948.749910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.749910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.749910 (E_RNA) where: Base-Base interactions energy: -654.608 where: short stacking energy: -271.792 Base-Backbone interact. energy: -0.643 local terms energy: -293.498034 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -80.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -863.237576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.237576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.237576 (E_RNA) where: Base-Base interactions energy: -592.470 where: short stacking energy: -247.045 Base-Backbone interact. energy: -0.975 local terms energy: -269.792926 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -73.550 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -843.702156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.702156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.702156 (E_RNA) where: Base-Base interactions energy: -575.917 where: short stacking energy: -232.756 Base-Backbone interact. energy: -0.346 local terms energy: -267.439527 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -68.054 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -769.532580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.532580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.532580 (E_RNA) where: Base-Base interactions energy: -501.748 where: short stacking energy: -213.405 Base-Backbone interact. energy: -0.287 local terms energy: -267.496942 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -647.274216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.274216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.274216 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -188.768 Base-Backbone interact. energy: -0.728 local terms energy: -222.936055 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -48.726 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -716.803817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.803817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.803817 (E_RNA) where: Base-Base interactions energy: -486.877 where: short stacking energy: -201.111 Base-Backbone interact. energy: -1.619 local terms energy: -228.308290 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -540.386702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.386702 (E_RNA) where: Base-Base interactions energy: -330.795 where: short stacking energy: -156.869 Base-Backbone interact. energy: -1.108 local terms energy: -208.483454 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -438.191655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.191655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.191655 (E_RNA) where: Base-Base interactions energy: -236.955 where: short stacking energy: -130.855 Base-Backbone interact. energy: -3.538 local terms energy: -197.698318 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -348.445980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.445980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.445980 (E_RNA) where: Base-Base interactions energy: -188.442 where: short stacking energy: -93.257 Base-Backbone interact. energy: -0.633 local terms energy: -159.370711 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -22.231 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -263.753571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.753571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.753571 (E_RNA) where: Base-Base interactions energy: -131.103 where: short stacking energy: -75.081 Base-Backbone interact. energy: 0.511 local terms energy: -133.161952 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: 1.270 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -938.410139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.410139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.410139 (E_RNA) where: Base-Base interactions energy: -661.866 where: short stacking energy: -274.455 Base-Backbone interact. energy: 2.244 local terms energy: -278.788150 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -862.203271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.203271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.203271 (E_RNA) where: Base-Base interactions energy: -600.139 where: short stacking energy: -256.460 Base-Backbone interact. energy: -1.417 local terms energy: -260.647444 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -858.718329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.718329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.718329 (E_RNA) where: Base-Base interactions energy: -589.175 where: short stacking energy: -244.360 Base-Backbone interact. energy: 1.097 local terms energy: -270.640426 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -70.445 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -760.487149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.487149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.487149 (E_RNA) where: Base-Base interactions energy: -512.920 where: short stacking energy: -233.325 Base-Backbone interact. energy: -1.365 local terms energy: -246.201603 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -69.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -720.567057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.567057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.567057 (E_RNA) where: Base-Base interactions energy: -469.157 where: short stacking energy: -211.765 Base-Backbone interact. energy: 1.336 local terms energy: -252.746168 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -59.300 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -631.500968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.500968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.500968 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -182.021 Base-Backbone interact. energy: -0.570 local terms energy: -221.390653 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -531.970756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.970756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.970756 (E_RNA) where: Base-Base interactions energy: -335.841 where: short stacking energy: -138.591 Base-Backbone interact. energy: -1.125 local terms energy: -195.005346 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -36.310 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -470.341871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341871 (E_RNA) where: Base-Base interactions energy: -272.363 where: short stacking energy: -133.105 Base-Backbone interact. energy: -2.037 local terms energy: -195.940998 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -318.222887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.222887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.222887 (E_RNA) where: Base-Base interactions energy: -155.116 where: short stacking energy: -76.762 Base-Backbone interact. energy: -1.778 local terms energy: -161.329222 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -17.988 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -324.914850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.914850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914850 (E_RNA) where: Base-Base interactions energy: -173.715 where: short stacking energy: -84.556 Base-Backbone interact. energy: 1.218 local terms energy: -152.418061 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -937.601078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.601078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.601078 (E_RNA) where: Base-Base interactions energy: -652.216 where: short stacking energy: -270.850 Base-Backbone interact. energy: -0.932 local terms energy: -284.453102 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -79.373 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -879.691445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.691445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.691445 (E_RNA) where: Base-Base interactions energy: -612.715 where: short stacking energy: -256.519 Base-Backbone interact. energy: 4.723 local terms energy: -271.699710 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -76.112 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -861.566148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.566148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.566148 (E_RNA) where: Base-Base interactions energy: -570.545 where: short stacking energy: -246.338 Base-Backbone interact. energy: -0.205 local terms energy: -290.815861 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -81.321 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -774.259754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.259754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.259754 (E_RNA) where: Base-Base interactions energy: -513.037 where: short stacking energy: -230.985 Base-Backbone interact. energy: -0.677 local terms energy: -260.545211 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -75.114 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -782.375788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.375788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.375788 (E_RNA) where: Base-Base interactions energy: -523.786 where: short stacking energy: -231.900 Base-Backbone interact. energy: 0.339 local terms energy: -258.928294 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -68.340 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -629.171658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.171658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.171658 (E_RNA) where: Base-Base interactions energy: -408.392 where: short stacking energy: -180.955 Base-Backbone interact. energy: 2.466 local terms energy: -223.245632 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -515.944204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.944204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.944204 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -135.131 Base-Backbone interact. energy: 1.659 local terms energy: -179.411385 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -26.038 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -429.914218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.914218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.914218 (E_RNA) where: Base-Base interactions energy: -248.678 where: short stacking energy: -108.844 Base-Backbone interact. energy: 1.439 local terms energy: -182.674777 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -25.486 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -317.283048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.283048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.283048 (E_RNA) where: Base-Base interactions energy: -157.835 where: short stacking energy: -92.316 Base-Backbone interact. energy: -1.427 local terms energy: -158.020951 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -322.912463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.912463 (E_RNA) where: Base-Base interactions energy: -167.195 where: short stacking energy: -97.237 Base-Backbone interact. energy: 0.943 local terms energy: -156.660073 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -15.073 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -932.552655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.552655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.552655 (E_RNA) where: Base-Base interactions energy: -653.925 where: short stacking energy: -273.418 Base-Backbone interact. energy: -0.344 local terms energy: -278.283748 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -58.912 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -79.805 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -869.672128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.672128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.672128 (E_RNA) where: Base-Base interactions energy: -591.053 where: short stacking energy: -255.104 Base-Backbone interact. energy: -0.932 local terms energy: -277.686739 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -78.510 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -875.411113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.411113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.411113 (E_RNA) where: Base-Base interactions energy: -606.089 where: short stacking energy: -254.154 Base-Backbone interact. energy: -0.659 local terms energy: -268.662183 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -76.977 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -781.488709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.488709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.488709 (E_RNA) where: Base-Base interactions energy: -528.241 where: short stacking energy: -235.553 Base-Backbone interact. energy: 0.666 local terms energy: -253.913753 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -71.279 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -769.297244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.297244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.297244 (E_RNA) where: Base-Base interactions energy: -521.934 where: short stacking energy: -227.195 Base-Backbone interact. energy: 1.346 local terms energy: -248.709475 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -73.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -612.363450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.363450 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -183.807 Base-Backbone interact. energy: -0.542 local terms energy: -218.950284 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -490.002913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.002913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.002913 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.305 local terms energy: -191.298002 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -374.853526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.853526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.853526 (E_RNA) where: Base-Base interactions energy: -210.946 where: short stacking energy: -106.165 Base-Backbone interact. energy: -1.288 local terms energy: -162.619292 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -10.224 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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -334.703568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.703568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.703568 (E_RNA) where: Base-Base interactions energy: -157.456 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.252 local terms energy: -176.995131 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -22.240 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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -308.576223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.576223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.576223 (E_RNA) where: Base-Base interactions energy: -169.969 where: short stacking energy: -87.113 Base-Backbone interact. energy: -0.860 local terms energy: -137.746386 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -941.626692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.626692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.626692 (E_RNA) where: Base-Base interactions energy: -660.245 where: short stacking energy: -265.927 Base-Backbone interact. energy: -1.365 local terms energy: -280.016746 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -82.340 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -850.763910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.763910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.763910 (E_RNA) where: Base-Base interactions energy: -584.195 where: short stacking energy: -238.206 Base-Backbone interact. energy: -0.829 local terms energy: -265.739479 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -853.127476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.127476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.127476 (E_RNA) where: Base-Base interactions energy: -594.348 where: short stacking energy: -240.305 Base-Backbone interact. energy: 1.392 local terms energy: -260.170946 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -74.961 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: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -741.242773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.242773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.242773 (E_RNA) where: Base-Base interactions energy: -484.410 where: short stacking energy: -219.103 Base-Backbone interact. energy: -0.521 local terms energy: -256.311563 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -64.534 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -749.495784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.495784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.495784 (E_RNA) where: Base-Base interactions energy: -509.851 where: short stacking energy: -205.349 Base-Backbone interact. energy: 1.166 local terms energy: -240.810803 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -615.251814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.251814 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.377 local terms energy: -228.049169 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -522.152260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.152260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.152260 (E_RNA) where: Base-Base interactions energy: -343.613 where: short stacking energy: -139.155 Base-Backbone interact. energy: -1.774 local terms energy: -176.764731 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -370.702527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.702527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.702527 (E_RNA) where: Base-Base interactions energy: -195.638 where: short stacking energy: -109.474 Base-Backbone interact. energy: 0.146 local terms energy: -175.210161 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -346.828596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.828596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.828596 (E_RNA) where: Base-Base interactions energy: -165.622 where: short stacking energy: -80.404 Base-Backbone interact. energy: -1.153 local terms energy: -180.053785 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -320.668979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.668979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.668979 (E_RNA) where: Base-Base interactions energy: -171.190 where: short stacking energy: -90.766 Base-Backbone interact. energy: 0.879 local terms energy: -150.357245 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -927.557691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.557691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.557691 (E_RNA) where: Base-Base interactions energy: -642.672 where: short stacking energy: -269.132 Base-Backbone interact. energy: -0.927 local terms energy: -283.958720 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -81.721 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: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -877.721364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.721364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.721364 (E_RNA) where: Base-Base interactions energy: -586.829 where: short stacking energy: -248.406 Base-Backbone interact. energy: -0.921 local terms energy: -289.971435 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -86.994 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: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -887.235313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.235313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.235313 (E_RNA) where: Base-Base interactions energy: -614.744 where: short stacking energy: -255.266 Base-Backbone interact. energy: -1.129 local terms energy: -271.362055 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -75.557 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -731.054371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.054371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.054371 (E_RNA) where: Base-Base interactions energy: -482.256 where: short stacking energy: -215.919 Base-Backbone interact. energy: -0.716 local terms energy: -248.082179 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -59.489 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -724.007729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.007729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.007729 (E_RNA) where: Base-Base interactions energy: -476.010 where: short stacking energy: -189.281 Base-Backbone interact. energy: 5.582 local terms energy: -253.580140 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -60.962 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -624.407932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.407932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.407932 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -195.300 Base-Backbone interact. energy: -0.348 local terms energy: -217.635441 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -58.435 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -526.955702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.955702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.955702 (E_RNA) where: Base-Base interactions energy: -336.995 where: short stacking energy: -145.748 Base-Backbone interact. energy: -0.694 local terms energy: -189.267396 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -351.607401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.607401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.607401 (E_RNA) where: Base-Base interactions energy: -167.928 where: short stacking energy: -77.944 Base-Backbone interact. energy: -0.736 local terms energy: -182.943551 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -317.337596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.337596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.337596 (E_RNA) where: Base-Base interactions energy: -154.188 where: short stacking energy: -81.535 Base-Backbone interact. energy: -0.081 local terms energy: -163.068346 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -9.484 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -334.940752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.940752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.940752 (E_RNA) where: Base-Base interactions energy: -164.778 where: short stacking energy: -71.176 Base-Backbone interact. energy: 0.013 local terms energy: -170.175799 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -924.773429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.773429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.773429 (E_RNA) where: Base-Base interactions energy: -633.606 where: short stacking energy: -257.066 Base-Backbone interact. energy: -0.623 local terms energy: -290.544273 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -78.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -901.542980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.542980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.542980 (E_RNA) where: Base-Base interactions energy: -625.307 where: short stacking energy: -253.905 Base-Backbone interact. energy: -0.386 local terms energy: -275.850070 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -846.660767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.660767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.660767 (E_RNA) where: Base-Base interactions energy: -580.181 where: short stacking energy: -248.877 Base-Backbone interact. energy: -0.701 local terms energy: -265.778535 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -81.435 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -769.033393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.033393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.033393 (E_RNA) where: Base-Base interactions energy: -505.677 where: short stacking energy: -221.540 Base-Backbone interact. energy: -0.473 local terms energy: -262.883390 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -704.437270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.437270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.437270 (E_RNA) where: Base-Base interactions energy: -455.281 where: short stacking energy: -203.738 Base-Backbone interact. energy: 0.526 local terms energy: -249.682112 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -578.653992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.653992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.653992 (E_RNA) where: Base-Base interactions energy: -369.190 where: short stacking energy: -173.209 Base-Backbone interact. energy: 0.029 local terms energy: -209.492630 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -36.603 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -585.285770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285770 (E_RNA) where: Base-Base interactions energy: -393.089 where: short stacking energy: -179.986 Base-Backbone interact. energy: -0.282 local terms energy: -191.914436 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -352.018578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.018578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.018578 (E_RNA) where: Base-Base interactions energy: -196.059 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.840 local terms energy: -155.119217 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -20.985 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -311.446358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.446358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.446358 (E_RNA) where: Base-Base interactions energy: -141.625 where: short stacking energy: -93.442 Base-Backbone interact. energy: 1.865 local terms energy: -171.686413 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -320.139831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.139831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.139831 (E_RNA) where: Base-Base interactions energy: -154.376 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.749 local terms energy: -165.014220 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -914.051239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.051239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.051239 (E_RNA) where: Base-Base interactions energy: -641.848 where: short stacking energy: -261.678 Base-Backbone interact. energy: 2.348 local terms energy: -274.550397 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -79.281 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: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -894.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.278780 (E_RNA) where: Base-Base interactions energy: -626.704 where: short stacking energy: -265.184 Base-Backbone interact. energy: -0.209 local terms energy: -267.365533 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -858.068425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.068425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.068425 (E_RNA) where: Base-Base interactions energy: -593.304 where: short stacking energy: -250.025 Base-Backbone interact. energy: 1.449 local terms energy: -266.213229 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -754.336907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.336907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.336907 (E_RNA) where: Base-Base interactions energy: -504.352 where: short stacking energy: -214.947 Base-Backbone interact. energy: -1.259 local terms energy: -248.725297 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -709.595341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.595341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.595341 (E_RNA) where: Base-Base interactions energy: -469.550 where: short stacking energy: -220.398 Base-Backbone interact. energy: -0.350 local terms energy: -239.695664 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -585.896883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896883 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -184.671 Base-Backbone interact. energy: 0.435 local terms energy: -219.195505 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -591.083470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083470 (E_RNA) where: Base-Base interactions energy: -373.736 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.479 local terms energy: -216.869104 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -338.519182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.519182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.519182 (E_RNA) where: Base-Base interactions energy: -175.672 where: short stacking energy: -97.350 Base-Backbone interact. energy: -0.845 local terms energy: -162.001737 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -8.575 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -339.596932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.596932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.596932 (E_RNA) where: Base-Base interactions energy: -202.661 where: short stacking energy: -97.906 Base-Backbone interact. energy: -0.281 local terms energy: -136.654431 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -20.954 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -272.585686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.585686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.585686 (E_RNA) where: Base-Base interactions energy: -128.495 where: short stacking energy: -79.668 Base-Backbone interact. energy: -2.706 local terms energy: -141.385349 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -937.035386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.035386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.035386 (E_RNA) where: Base-Base interactions energy: -639.281 where: short stacking energy: -260.301 Base-Backbone interact. energy: -1.656 local terms energy: -296.097895 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -86.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -895.679219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.679219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.679219 (E_RNA) where: Base-Base interactions energy: -608.088 where: short stacking energy: -255.842 Base-Backbone interact. energy: -0.993 local terms energy: -286.597535 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -82.894 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -839.934068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.934068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.934068 (E_RNA) where: Base-Base interactions energy: -576.379 where: short stacking energy: -236.658 Base-Backbone interact. energy: 1.513 local terms energy: -265.067985 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -71.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -729.073551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.073551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.073551 (E_RNA) where: Base-Base interactions energy: -486.379 where: short stacking energy: -214.440 Base-Backbone interact. energy: -0.642 local terms energy: -242.052165 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -62.224 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -742.039624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.039624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.039624 (E_RNA) where: Base-Base interactions energy: -503.231 where: short stacking energy: -207.560 Base-Backbone interact. energy: 1.594 local terms energy: -240.402490 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -575.850932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.850932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.850932 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.819 local terms energy: -208.128754 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -532.741454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.741454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.741454 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -151.885 Base-Backbone interact. energy: -1.129 local terms energy: -225.178051 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -45.930 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: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -359.600247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.600247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.600247 (E_RNA) where: Base-Base interactions energy: -189.308 where: short stacking energy: -104.474 Base-Backbone interact. energy: 4.140 local terms energy: -174.432788 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -10.798 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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -321.689188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.689188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.689188 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.374 local terms energy: -170.925862 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -13.555 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: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -276.963291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.963291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.963291 (E_RNA) where: Base-Base interactions energy: -158.602 where: short stacking energy: -75.106 Base-Backbone interact. energy: 2.621 local terms energy: -120.982111 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.657 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -955.665329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.665329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.665329 (E_RNA) where: Base-Base interactions energy: -659.013 where: short stacking energy: -274.272 Base-Backbone interact. energy: -1.239 local terms energy: -295.413768 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -84.737 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -897.443836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.443836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.443836 (E_RNA) where: Base-Base interactions energy: -599.938 where: short stacking energy: -268.197 Base-Backbone interact. energy: -1.623 local terms energy: -295.882968 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -85.989 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -867.224455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.224455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.224455 (E_RNA) where: Base-Base interactions energy: -596.493 where: short stacking energy: -253.044 Base-Backbone interact. energy: 1.585 local terms energy: -272.316624 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -82.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -758.121656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.121656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.121656 (E_RNA) where: Base-Base interactions energy: -511.455 where: short stacking energy: -243.371 Base-Backbone interact. energy: 0.492 local terms energy: -247.158456 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -72.272 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -726.757780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.757780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.757780 (E_RNA) where: Base-Base interactions energy: -483.621 where: short stacking energy: -221.873 Base-Backbone interact. energy: 0.335 local terms energy: -243.471756 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -65.336 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: 128 Temperature: 1.150000 Total energy: -624.554181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.554181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.554181 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.046 local terms energy: -220.191188 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -41.642 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -550.493708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493708 (E_RNA) where: Base-Base interactions energy: -353.264 where: short stacking energy: -151.286 Base-Backbone interact. energy: 0.132 local terms energy: -197.361632 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -362.933449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.933449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.933449 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.530 local terms energy: -161.644284 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -303.157758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.157758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.157758 (E_RNA) where: Base-Base interactions energy: -152.608 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.274 local terms energy: -150.275435 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -3.434 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -296.419506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.419506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.419506 (E_RNA) where: Base-Base interactions energy: -144.924 where: short stacking energy: -98.121 Base-Backbone interact. energy: 1.659 local terms energy: -153.154995 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -12.402 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -935.456043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.456043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.456043 (E_RNA) where: Base-Base interactions energy: -651.966 where: short stacking energy: -264.342 Base-Backbone interact. energy: 0.009 local terms energy: -283.499271 where: bonds (distance) C4'-P energy: -60.629 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -902.300180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.300180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.300180 (E_RNA) where: Base-Base interactions energy: -607.310 where: short stacking energy: -260.428 Base-Backbone interact. energy: -2.294 local terms energy: -292.696718 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -84.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -847.117293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.117293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.117293 (E_RNA) where: Base-Base interactions energy: -571.254 where: short stacking energy: -248.359 Base-Backbone interact. energy: -0.441 local terms energy: -275.422291 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -764.372652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.372652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.372652 (E_RNA) where: Base-Base interactions energy: -513.123 where: short stacking energy: -215.555 Base-Backbone interact. energy: -1.096 local terms energy: -250.153422 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -58.185 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -719.832017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.832017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.832017 (E_RNA) where: Base-Base interactions energy: -458.734 where: short stacking energy: -209.284 Base-Backbone interact. energy: -0.048 local terms energy: -261.049519 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -593.910408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910408 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.081 local terms energy: -203.409930 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -644.335309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.335309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.335309 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -187.064 Base-Backbone interact. energy: -0.489 local terms energy: -212.137866 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -358.629790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.629790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.629790 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -106.320 Base-Backbone interact. energy: -1.412 local terms energy: -163.692829 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -313.292827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.292827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.292827 (E_RNA) where: Base-Base interactions energy: -176.805 where: short stacking energy: -94.373 Base-Backbone interact. energy: 0.869 local terms energy: -137.356322 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -7.631 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: 129 Temperature: 1.350000 Total energy: -334.336344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.336344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.336344 (E_RNA) where: Base-Base interactions energy: -184.134 where: short stacking energy: -99.546 Base-Backbone interact. energy: -2.156 local terms energy: -148.046613 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -951.445669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.445669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.445669 (E_RNA) where: Base-Base interactions energy: -662.268 where: short stacking energy: -255.962 Base-Backbone interact. energy: 0.993 local terms energy: -290.171289 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -76.127 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -898.020908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.020908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.020908 (E_RNA) where: Base-Base interactions energy: -631.945 where: short stacking energy: -261.559 Base-Backbone interact. energy: -1.019 local terms energy: -265.056795 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -852.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.836819 (E_RNA) where: Base-Base interactions energy: -577.967 where: short stacking energy: -268.723 Base-Backbone interact. energy: -0.536 local terms energy: -274.333805 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -87.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -754.961452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.961452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.961452 (E_RNA) where: Base-Base interactions energy: -509.661 where: short stacking energy: -222.687 Base-Backbone interact. energy: -0.196 local terms energy: -245.104835 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -69.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -740.326638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.326638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.326638 (E_RNA) where: Base-Base interactions energy: -488.268 where: short stacking energy: -214.962 Base-Backbone interact. energy: -1.157 local terms energy: -250.902528 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -655.029240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.029240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.029240 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -170.224 Base-Backbone interact. energy: 0.897 local terms energy: -219.364141 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -40.820 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -699.236844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.236844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.236844 (E_RNA) where: Base-Base interactions energy: -451.819 where: short stacking energy: -188.390 Base-Backbone interact. energy: -0.122 local terms energy: -247.296402 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -361.338779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338779 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -97.880 Base-Backbone interact. energy: 1.132 local terms energy: -180.363583 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -313.048520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.048520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.048520 (E_RNA) where: Base-Base interactions energy: -159.338 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.066 local terms energy: -153.644961 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -318.190632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.190632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.190632 (E_RNA) where: Base-Base interactions energy: -157.879 where: short stacking energy: -92.894 Base-Backbone interact. energy: -1.698 local terms energy: -158.613686 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -24.643 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -939.779200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.779200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.779200 (E_RNA) where: Base-Base interactions energy: -653.347 where: short stacking energy: -264.436 Base-Backbone interact. energy: -1.701 local terms energy: -284.731491 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -894.979874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.979874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.979874 (E_RNA) where: Base-Base interactions energy: -632.559 where: short stacking energy: -264.438 Base-Backbone interact. energy: -1.276 local terms energy: -261.145406 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -83.010 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -843.819431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.819431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.819431 (E_RNA) where: Base-Base interactions energy: -588.695 where: short stacking energy: -260.827 Base-Backbone interact. energy: 0.568 local terms energy: -255.692373 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -74.158 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -808.634723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.634723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.634723 (E_RNA) where: Base-Base interactions energy: -546.671 where: short stacking energy: -237.503 Base-Backbone interact. energy: 0.496 local terms energy: -262.459811 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -68.340 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -732.369654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.369654 (E_RNA) where: Base-Base interactions energy: -458.591 where: short stacking energy: -217.294 Base-Backbone interact. energy: -0.369 local terms energy: -273.409756 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -665.453471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.453471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.453471 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -185.513 Base-Backbone interact. energy: 0.701 local terms energy: -218.383835 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -671.723058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.723058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.723058 (E_RNA) where: Base-Base interactions energy: -443.494 where: short stacking energy: -192.386 Base-Backbone interact. energy: 1.254 local terms energy: -229.483460 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -50.274 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -392.318738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.318738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.318738 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -106.744 Base-Backbone interact. energy: 0.331 local terms energy: -169.420453 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -22.146 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -319.350272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.350272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.350272 (E_RNA) where: Base-Base interactions energy: -164.644 where: short stacking energy: -81.156 Base-Backbone interact. energy: -3.104 local terms energy: -151.602724 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -25.676 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: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -322.944777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.944777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.944777 (E_RNA) where: Base-Base interactions energy: -170.046 where: short stacking energy: -103.380 Base-Backbone interact. energy: -0.013 local terms energy: -152.886202 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -940.871245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.871245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.871245 (E_RNA) where: Base-Base interactions energy: -639.427 where: short stacking energy: -267.888 Base-Backbone interact. energy: -1.007 local terms energy: -300.437737 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -85.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -898.230837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.230837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.230837 (E_RNA) where: Base-Base interactions energy: -629.110 where: short stacking energy: -279.107 Base-Backbone interact. energy: 2.398 local terms energy: -271.518426 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -77.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -843.328139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.328139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.328139 (E_RNA) where: Base-Base interactions energy: -562.994 where: short stacking energy: -240.001 Base-Backbone interact. energy: -0.813 local terms energy: -279.521114 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -80.400 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -783.351137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.351137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.351137 (E_RNA) where: Base-Base interactions energy: -531.429 where: short stacking energy: -238.855 Base-Backbone interact. energy: -0.237 local terms energy: -251.685843 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -721.984393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.984393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.984393 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -202.773 Base-Backbone interact. energy: -0.298 local terms energy: -235.106932 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -654.960399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.960399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.960399 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -183.589 Base-Backbone interact. energy: -1.562 local terms energy: -211.676130 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -675.769027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.769027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.769027 (E_RNA) where: Base-Base interactions energy: -455.619 where: short stacking energy: -198.172 Base-Backbone interact. energy: 2.093 local terms energy: -222.242710 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -404.793076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.793076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.793076 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.783 local terms energy: -169.175334 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -19.002 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -347.816614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.816614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.816614 (E_RNA) where: Base-Base interactions energy: -199.093 where: short stacking energy: -91.979 Base-Backbone interact. energy: 2.643 local terms energy: -151.366630 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -299.906469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.906469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.906469 (E_RNA) where: Base-Base interactions energy: -128.804 where: short stacking energy: -71.699 Base-Backbone interact. energy: 0.141 local terms energy: -171.242665 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: 3.754 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -936.240477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.240477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.240477 (E_RNA) where: Base-Base interactions energy: -651.089 where: short stacking energy: -269.814 Base-Backbone interact. energy: -0.748 local terms energy: -284.404276 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -81.966 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: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -915.495238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.495238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.495238 (E_RNA) where: Base-Base interactions energy: -622.676 where: short stacking energy: -266.960 Base-Backbone interact. energy: -0.615 local terms energy: -292.204368 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -81.006 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -844.176302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.176302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.176302 (E_RNA) where: Base-Base interactions energy: -568.351 where: short stacking energy: -252.153 Base-Backbone interact. energy: 1.080 local terms energy: -276.905840 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -800.805793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.805793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.805793 (E_RNA) where: Base-Base interactions energy: -543.739 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.640 local terms energy: -256.427427 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -73.345 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -736.872226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.872226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.872226 (E_RNA) where: Base-Base interactions energy: -487.165 where: short stacking energy: -225.464 Base-Backbone interact. energy: -0.491 local terms energy: -249.216441 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -67.909 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -683.578891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.578891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.578891 (E_RNA) where: Base-Base interactions energy: -450.546 where: short stacking energy: -199.255 Base-Backbone interact. energy: -0.780 local terms energy: -232.252650 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -58.493 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -650.023472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.023472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.023472 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -183.246 Base-Backbone interact. energy: -0.363 local terms energy: -219.127851 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -383.464095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.464095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.464095 (E_RNA) where: Base-Base interactions energy: -205.912 where: short stacking energy: -100.356 Base-Backbone interact. energy: 0.006 local terms energy: -177.557978 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -377.362794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.362794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.362794 (E_RNA) where: Base-Base interactions energy: -218.405 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.030 local terms energy: -158.927924 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -23.596 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -278.420602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.420602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.420602 (E_RNA) where: Base-Base interactions energy: -124.618 where: short stacking energy: -72.691 Base-Backbone interact. energy: 2.200 local terms energy: -156.002643 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -25.395 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -925.776551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.776551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.776551 (E_RNA) where: Base-Base interactions energy: -624.922 where: short stacking energy: -267.547 Base-Backbone interact. energy: -2.269 local terms energy: -298.585685 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -82.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -917.001625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.001625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.001625 (E_RNA) where: Base-Base interactions energy: -633.587 where: short stacking energy: -265.870 Base-Backbone interact. energy: -0.306 local terms energy: -283.108728 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -82.308 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -847.935523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.935523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.935523 (E_RNA) where: Base-Base interactions energy: -570.097 where: short stacking energy: -258.446 Base-Backbone interact. energy: -0.580 local terms energy: -277.258306 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -76.394 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -792.563149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.563149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.563149 (E_RNA) where: Base-Base interactions energy: -532.620 where: short stacking energy: -228.790 Base-Backbone interact. energy: 0.234 local terms energy: -260.177242 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -76.536 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -721.631163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.631163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.631163 (E_RNA) where: Base-Base interactions energy: -473.951 where: short stacking energy: -217.889 Base-Backbone interact. energy: -1.560 local terms energy: -246.119612 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -65.689 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -662.041699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.041699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.041699 (E_RNA) where: Base-Base interactions energy: -446.410 where: short stacking energy: -214.065 Base-Backbone interact. energy: -0.197 local terms energy: -215.434786 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -60.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -601.226610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226610 (E_RNA) where: Base-Base interactions energy: -376.388 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.991 local terms energy: -223.848488 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -41.730 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: 134 Temperature: 1.250000 Total energy: -359.470289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.470289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.470289 (E_RNA) where: Base-Base interactions energy: -191.561 where: short stacking energy: -97.270 Base-Backbone interact. energy: -1.047 local terms energy: -166.862949 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -351.974743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.974743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.974743 (E_RNA) where: Base-Base interactions energy: -184.972 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.138 local terms energy: -166.865127 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -6.880 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: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -261.209889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.209889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.209889 (E_RNA) where: Base-Base interactions energy: -123.990 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.834 local terms energy: -136.385566 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: 8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -939.344006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.344006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.344006 (E_RNA) where: Base-Base interactions energy: -646.191 where: short stacking energy: -265.893 Base-Backbone interact. energy: -0.532 local terms energy: -292.621256 where: bonds (distance) C4'-P energy: -59.944 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -916.261732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.261732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.261732 (E_RNA) where: Base-Base interactions energy: -635.700 where: short stacking energy: -258.522 Base-Backbone interact. energy: 0.561 local terms energy: -281.123302 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -851.216631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.216631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.216631 (E_RNA) where: Base-Base interactions energy: -568.317 where: short stacking energy: -248.550 Base-Backbone interact. energy: -0.226 local terms energy: -282.673658 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -74.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -799.641717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.641717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.641717 (E_RNA) where: Base-Base interactions energy: -535.696 where: short stacking energy: -239.795 Base-Backbone interact. energy: -1.007 local terms energy: -262.938828 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -76.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -731.732260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.732260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.732260 (E_RNA) where: Base-Base interactions energy: -484.182 where: short stacking energy: -202.160 Base-Backbone interact. energy: -0.985 local terms energy: -246.565134 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -666.102933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.102933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.102933 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -202.757 Base-Backbone interact. energy: -1.208 local terms energy: -218.531917 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -58.623 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -592.902905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.902905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902905 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -163.285 Base-Backbone interact. energy: 0.418 local terms energy: -194.420257 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -345.517948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.517948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.517948 (E_RNA) where: Base-Base interactions energy: -174.334 where: short stacking energy: -100.571 Base-Backbone interact. energy: 1.867 local terms energy: -173.050819 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -306.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.199298 (E_RNA) where: Base-Base interactions energy: -151.403 where: short stacking energy: -91.452 Base-Backbone interact. energy: -1.087 local terms energy: -153.708915 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -6.733 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -256.661478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.661478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.661478 (E_RNA) where: Base-Base interactions energy: -110.454 where: short stacking energy: -86.464 Base-Backbone interact. energy: -1.008 local terms energy: -145.199632 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -945.398737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.398737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.398737 (E_RNA) where: Base-Base interactions energy: -662.186 where: short stacking energy: -277.105 Base-Backbone interact. energy: 0.316 local terms energy: -283.528726 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -84.394 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: 136 Temperature: 0.950000 Total energy: -914.819424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.819424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.819424 (E_RNA) where: Base-Base interactions energy: -635.010 where: short stacking energy: -254.922 Base-Backbone interact. energy: -0.747 local terms energy: -279.062358 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -78.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -848.944431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.944431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.944431 (E_RNA) where: Base-Base interactions energy: -576.157 where: short stacking energy: -249.844 Base-Backbone interact. energy: -0.687 local terms energy: -272.100153 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -76.809 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -761.832374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.832374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.832374 (E_RNA) where: Base-Base interactions energy: -502.847 where: short stacking energy: -224.167 Base-Backbone interact. energy: -0.145 local terms energy: -258.840255 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -69.491 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -727.051218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.051218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.051218 (E_RNA) where: Base-Base interactions energy: -483.597 where: short stacking energy: -215.622 Base-Backbone interact. energy: -0.339 local terms energy: -243.115584 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -66.875 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -656.505922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.505922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.505922 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -179.784 Base-Backbone interact. energy: -0.830 local terms energy: -232.283184 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -589.552054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552054 (E_RNA) where: Base-Base interactions energy: -372.680 where: short stacking energy: -155.003 Base-Backbone interact. energy: -2.390 local terms energy: -214.481562 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -363.182424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.182424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.182424 (E_RNA) where: Base-Base interactions energy: -183.789 where: short stacking energy: -114.856 Base-Backbone interact. energy: 5.268 local terms energy: -184.661770 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -353.253838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.253838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.253838 (E_RNA) where: Base-Base interactions energy: -192.453 where: short stacking energy: -119.341 Base-Backbone interact. energy: 0.365 local terms energy: -161.166122 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -259.826372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.826372 (E_RNA) where: Base-Base interactions energy: -88.610 where: short stacking energy: -68.155 Base-Backbone interact. energy: -0.561 local terms energy: -170.655787 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -6.869 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -925.754132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.754132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.754132 (E_RNA) where: Base-Base interactions energy: -632.683 where: short stacking energy: -268.332 Base-Backbone interact. energy: -1.457 local terms energy: -291.614605 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -75.519 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -926.557485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.557485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.557485 (E_RNA) where: Base-Base interactions energy: -652.974 where: short stacking energy: -262.775 Base-Backbone interact. energy: -0.511 local terms energy: -273.071961 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -80.206 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -848.637867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.637867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.637867 (E_RNA) where: Base-Base interactions energy: -581.313 where: short stacking energy: -264.053 Base-Backbone interact. energy: 0.828 local terms energy: -268.153092 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -81.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -814.955826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.955826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.955826 (E_RNA) where: Base-Base interactions energy: -546.066 where: short stacking energy: -243.003 Base-Backbone interact. energy: -0.548 local terms energy: -268.341627 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -76.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -736.889977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.889977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.889977 (E_RNA) where: Base-Base interactions energy: -497.767 where: short stacking energy: -205.659 Base-Backbone interact. energy: -0.524 local terms energy: -238.598979 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -703.351731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.351731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.351731 (E_RNA) where: Base-Base interactions energy: -453.968 where: short stacking energy: -190.924 Base-Backbone interact. energy: 1.738 local terms energy: -251.121896 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -62.919 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -575.256770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.256770 (E_RNA) where: Base-Base interactions energy: -367.972 where: short stacking energy: -151.124 Base-Backbone interact. energy: 0.181 local terms energy: -207.465486 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -436.538629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.538629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.538629 (E_RNA) where: Base-Base interactions energy: -274.845 where: short stacking energy: -114.841 Base-Backbone interact. energy: 0.900 local terms energy: -162.594547 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -367.368633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.368633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.368633 (E_RNA) where: Base-Base interactions energy: -191.054 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.799 local terms energy: -175.515092 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -224.065655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.065655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.065655 (E_RNA) where: Base-Base interactions energy: -108.963 where: short stacking energy: -75.487 Base-Backbone interact. energy: 2.537 local terms energy: -117.639595 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.300 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -941.625311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.625311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.625311 (E_RNA) where: Base-Base interactions energy: -645.032 where: short stacking energy: -262.671 Base-Backbone interact. energy: 0.488 local terms energy: -297.081734 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -918.902097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.902097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.902097 (E_RNA) where: Base-Base interactions energy: -637.452 where: short stacking energy: -275.541 Base-Backbone interact. energy: -2.100 local terms energy: -279.350524 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -85.740 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -847.798149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.798149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.798149 (E_RNA) where: Base-Base interactions energy: -575.683 where: short stacking energy: -241.307 Base-Backbone interact. energy: -0.516 local terms energy: -271.598842 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -75.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -797.574073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.574073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.574073 (E_RNA) where: Base-Base interactions energy: -535.664 where: short stacking energy: -236.842 Base-Backbone interact. energy: -0.987 local terms energy: -260.922893 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -73.738 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -744.895592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.895592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.895592 (E_RNA) where: Base-Base interactions energy: -513.602 where: short stacking energy: -213.411 Base-Backbone interact. energy: -0.548 local terms energy: -230.745439 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -56.031 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -708.136239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.136239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.136239 (E_RNA) where: Base-Base interactions energy: -469.297 where: short stacking energy: -209.736 Base-Backbone interact. energy: 1.091 local terms energy: -239.929721 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -592.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533370 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -177.522 Base-Backbone interact. energy: -1.447 local terms energy: -212.749094 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -459.231151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.231151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.231151 (E_RNA) where: Base-Base interactions energy: -274.584 where: short stacking energy: -129.319 Base-Backbone interact. energy: 0.350 local terms energy: -184.996948 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -330.212379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.212379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.212379 (E_RNA) where: Base-Base interactions energy: -154.264 where: short stacking energy: -94.785 Base-Backbone interact. energy: -0.496 local terms energy: -175.452900 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -15.477 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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -212.533541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.533541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.533541 (E_RNA) where: Base-Base interactions energy: -77.504 where: short stacking energy: -53.954 Base-Backbone interact. energy: 4.433 local terms energy: -139.461899 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: 13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -935.070483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.070483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.070483 (E_RNA) where: Base-Base interactions energy: -653.073 where: short stacking energy: -269.388 Base-Backbone interact. energy: -2.002 local terms energy: -279.995012 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -64.805 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -905.718230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.718230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.718230 (E_RNA) where: Base-Base interactions energy: -620.680 where: short stacking energy: -256.622 Base-Backbone interact. energy: -0.905 local terms energy: -284.133668 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -81.105 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: 139 Temperature: 1.000000 Total energy: -840.821178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.821178 (E_RNA) where: Base-Base interactions energy: -559.241 where: short stacking energy: -236.098 Base-Backbone interact. energy: -0.925 local terms energy: -280.655109 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -75.546 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: 139 Temperature: 1.050000 Total energy: -809.101160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.101160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.101160 (E_RNA) where: Base-Base interactions energy: -546.016 where: short stacking energy: -246.040 Base-Backbone interact. energy: -1.371 local terms energy: -261.714267 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -81.351 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -764.871323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.871323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.871323 (E_RNA) where: Base-Base interactions energy: -529.575 where: short stacking energy: -218.149 Base-Backbone interact. energy: -0.391 local terms energy: -234.906144 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -58.179 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: 139 Temperature: 1.150000 Total energy: -685.848683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.848683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.848683 (E_RNA) where: Base-Base interactions energy: -459.699 where: short stacking energy: -211.076 Base-Backbone interact. energy: -2.168 local terms energy: -223.981690 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -578.195595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195595 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -157.096 Base-Backbone interact. energy: -1.306 local terms energy: -192.923239 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -485.086506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.086506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.086506 (E_RNA) where: Base-Base interactions energy: -298.855 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.341 local terms energy: -185.890856 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -314.794752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.794752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.794752 (E_RNA) where: Base-Base interactions energy: -163.653 where: short stacking energy: -90.388 Base-Backbone interact. energy: 6.095 local terms energy: -157.236614 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -243.346604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.346604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.346604 (E_RNA) where: Base-Base interactions energy: -89.412 where: short stacking energy: -78.156 Base-Backbone interact. energy: -1.294 local terms energy: -152.640797 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -0.327 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -946.582677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.582677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.582677 (E_RNA) where: Base-Base interactions energy: -658.067 where: short stacking energy: -275.397 Base-Backbone interact. energy: -0.964 local terms energy: -287.551831 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -82.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -899.628850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.628850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.628850 (E_RNA) where: Base-Base interactions energy: -631.587 where: short stacking energy: -257.525 Base-Backbone interact. energy: -1.448 local terms energy: -266.593665 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -78.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -844.502767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.502767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.502767 (E_RNA) where: Base-Base interactions energy: -581.396 where: short stacking energy: -258.031 Base-Backbone interact. energy: -0.199 local terms energy: -262.907883 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -79.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -829.135217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.135217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.135217 (E_RNA) where: Base-Base interactions energy: -550.751 where: short stacking energy: -252.276 Base-Backbone interact. energy: -0.365 local terms energy: -278.018984 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -80.703 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -749.055002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.055002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.055002 (E_RNA) where: Base-Base interactions energy: -517.825 where: short stacking energy: -217.068 Base-Backbone interact. energy: 0.190 local terms energy: -231.419352 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -680.680688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.680688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.680688 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -192.014 Base-Backbone interact. energy: -1.599 local terms energy: -247.593558 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -61.760 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -538.122260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.122260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.122260 (E_RNA) where: Base-Base interactions energy: -346.580 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.855 local terms energy: -190.686784 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -576.303777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.303777 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.960 local terms energy: -185.116037 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -36.973 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -383.416265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.416265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.416265 (E_RNA) where: Base-Base interactions energy: -220.934 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.620 local terms energy: -161.862143 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -208.456385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.456385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.456385 (E_RNA) where: Base-Base interactions energy: -77.062 where: short stacking energy: -69.531 Base-Backbone interact. energy: 0.976 local terms energy: -132.370670 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -939.514696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.514696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.514696 (E_RNA) where: Base-Base interactions energy: -657.183 where: short stacking energy: -272.551 Base-Backbone interact. energy: 0.018 local terms energy: -282.349380 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -892.568030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.568030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.568030 (E_RNA) where: Base-Base interactions energy: -624.531 where: short stacking energy: -259.115 Base-Backbone interact. energy: -1.535 local terms energy: -266.502688 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -80.475 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -826.342609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.342609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.342609 (E_RNA) where: Base-Base interactions energy: -558.974 where: short stacking energy: -245.748 Base-Backbone interact. energy: -0.095 local terms energy: -267.273080 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -73.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -813.884443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.884443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.884443 (E_RNA) where: Base-Base interactions energy: -541.651 where: short stacking energy: -260.338 Base-Backbone interact. energy: -0.212 local terms energy: -272.021893 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -81.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -753.474785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.474785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.474785 (E_RNA) where: Base-Base interactions energy: -517.772 where: short stacking energy: -216.990 Base-Backbone interact. energy: 1.203 local terms energy: -236.905662 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -62.599 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: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -664.487397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.487397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.487397 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -188.928 Base-Backbone interact. energy: 1.006 local terms energy: -229.535766 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -53.609 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: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -544.743584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.743584 (E_RNA) where: Base-Base interactions energy: -355.265 where: short stacking energy: -148.109 Base-Backbone interact. energy: 0.196 local terms energy: -189.675081 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -24.278 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -639.160447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.160447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.160447 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -165.347 Base-Backbone interact. energy: 4.507 local terms energy: -210.128687 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -38.173 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: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -374.507502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.507502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.507502 (E_RNA) where: Base-Base interactions energy: -195.346 where: short stacking energy: -87.982 Base-Backbone interact. energy: -2.556 local terms energy: -176.605183 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -18.728 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -245.797828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.797828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.797828 (E_RNA) where: Base-Base interactions energy: -93.413 where: short stacking energy: -70.590 Base-Backbone interact. energy: 1.079 local terms energy: -153.463208 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -2.881 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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -908.998366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.998366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.998366 (E_RNA) where: Base-Base interactions energy: -623.421 where: short stacking energy: -246.125 Base-Backbone interact. energy: -0.831 local terms energy: -284.746586 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -73.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -909.603011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.603011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.603011 (E_RNA) where: Base-Base interactions energy: -640.433 where: short stacking energy: -265.313 Base-Backbone interact. energy: 0.821 local terms energy: -269.990894 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -80.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -837.200052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.200052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.200052 (E_RNA) where: Base-Base interactions energy: -581.867 where: short stacking energy: -250.255 Base-Backbone interact. energy: 2.469 local terms energy: -257.801962 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -770.757092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.757092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.757092 (E_RNA) where: Base-Base interactions energy: -508.089 where: short stacking energy: -243.684 Base-Backbone interact. energy: -0.552 local terms energy: -262.115476 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -765.122102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.122102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.122102 (E_RNA) where: Base-Base interactions energy: -534.200 where: short stacking energy: -201.670 Base-Backbone interact. energy: 2.476 local terms energy: -233.398124 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -56.302 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -660.386929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.386929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.386929 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -197.662 Base-Backbone interact. energy: 0.890 local terms energy: -231.068350 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -51.717 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: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -567.271003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271003 (E_RNA) where: Base-Base interactions energy: -381.270 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.719 local terms energy: -185.281861 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -36.093 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -609.732900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.732900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.732900 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.340 local terms energy: -207.723746 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -321.285495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.285495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.285495 (E_RNA) where: Base-Base interactions energy: -176.233 where: short stacking energy: -87.672 Base-Backbone interact. energy: 3.311 local terms energy: -148.363684 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -5.313 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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -220.025509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.025509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.025509 (E_RNA) where: Base-Base interactions energy: -72.155 where: short stacking energy: -64.833 Base-Backbone interact. energy: -0.662 local terms energy: -147.207811 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -5.235 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: 143 Temperature: 0.900000 Total energy: -920.595082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.595082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.595082 (E_RNA) where: Base-Base interactions energy: -627.094 where: short stacking energy: -264.372 Base-Backbone interact. energy: -0.593 local terms energy: -292.907633 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -82.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -859.933361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.933361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.933361 (E_RNA) where: Base-Base interactions energy: -583.508 where: short stacking energy: -254.275 Base-Backbone interact. energy: 1.561 local terms energy: -277.985943 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -80.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -890.957677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.957677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.957677 (E_RNA) where: Base-Base interactions energy: -614.384 where: short stacking energy: -269.712 Base-Backbone interact. energy: 1.444 local terms energy: -278.017552 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -748.373937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.373937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.373937 (E_RNA) where: Base-Base interactions energy: -504.544 where: short stacking energy: -225.206 Base-Backbone interact. energy: 1.421 local terms energy: -245.251535 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -64.997 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -743.194207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.194207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.194207 (E_RNA) where: Base-Base interactions energy: -498.272 where: short stacking energy: -214.548 Base-Backbone interact. energy: 2.175 local terms energy: -247.096749 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -65.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -682.035563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.035563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.035563 (E_RNA) where: Base-Base interactions energy: -450.291 where: short stacking energy: -196.901 Base-Backbone interact. energy: -1.015 local terms energy: -230.729703 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -47.891 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -556.644632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644632 (E_RNA) where: Base-Base interactions energy: -353.090 where: short stacking energy: -160.111 Base-Backbone interact. energy: -1.483 local terms energy: -202.071093 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -40.636 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -612.051671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.051671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051671 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -170.686 Base-Backbone interact. energy: 0.685 local terms energy: -187.573604 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -38.051 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -320.649910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.649910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.649910 (E_RNA) where: Base-Base interactions energy: -163.183 where: short stacking energy: -86.381 Base-Backbone interact. energy: 1.467 local terms energy: -158.933238 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -11.252 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -217.046179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.046179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046179 (E_RNA) where: Base-Base interactions energy: -69.903 where: short stacking energy: -59.803 Base-Backbone interact. energy: 0.387 local terms energy: -147.529538 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -4.396 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: 144 Temperature: 0.900000 Total energy: -933.452103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.452103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.452103 (E_RNA) where: Base-Base interactions energy: -637.219 where: short stacking energy: -267.900 Base-Backbone interact. energy: -2.022 local terms energy: -294.211437 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -90.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -873.740509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.740509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.740509 (E_RNA) where: Base-Base interactions energy: -590.167 where: short stacking energy: -261.579 Base-Backbone interact. energy: -0.048 local terms energy: -283.525840 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -900.709875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.709875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.709875 (E_RNA) where: Base-Base interactions energy: -634.969 where: short stacking energy: -252.524 Base-Backbone interact. energy: -0.583 local terms energy: -265.157591 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -77.900 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -763.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.672548 (E_RNA) where: Base-Base interactions energy: -516.257 where: short stacking energy: -225.498 Base-Backbone interact. energy: -0.959 local terms energy: -246.456519 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -68.070 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -779.024049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.024049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.024049 (E_RNA) where: Base-Base interactions energy: -525.751 where: short stacking energy: -210.782 Base-Backbone interact. energy: -0.467 local terms energy: -252.805698 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -69.509 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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -673.312418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.312418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.312418 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -197.791 Base-Backbone interact. energy: -0.315 local terms energy: -229.889409 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -57.847 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -683.095183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.095183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.095183 (E_RNA) where: Base-Base interactions energy: -472.457 where: short stacking energy: -199.480 Base-Backbone interact. energy: 0.070 local terms energy: -210.708961 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -586.541923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541923 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -170.372 Base-Backbone interact. energy: 0.096 local terms energy: -213.291619 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -40.083 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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -349.243258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.243258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.243258 (E_RNA) where: Base-Base interactions energy: -195.649 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.526 local terms energy: -153.067860 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -227.573454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.573454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.573454 (E_RNA) where: Base-Base interactions energy: -70.737 where: short stacking energy: -62.731 Base-Backbone interact. energy: -0.952 local terms energy: -155.883711 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -19.392 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: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -929.796156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.796156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.796156 (E_RNA) where: Base-Base interactions energy: -639.330 where: short stacking energy: -268.037 Base-Backbone interact. energy: -2.085 local terms energy: -288.381602 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -78.917 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -915.698542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.698542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.698542 (E_RNA) where: Base-Base interactions energy: -625.879 where: short stacking energy: -261.754 Base-Backbone interact. energy: 2.228 local terms energy: -292.047524 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -869.706127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.706127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.706127 (E_RNA) where: Base-Base interactions energy: -595.687 where: short stacking energy: -261.374 Base-Backbone interact. energy: 0.376 local terms energy: -274.395005 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -85.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -795.764912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.764912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.764912 (E_RNA) where: Base-Base interactions energy: -519.157 where: short stacking energy: -228.274 Base-Backbone interact. energy: 0.349 local terms energy: -276.956842 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -79.981 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -716.539370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.539370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.539370 (E_RNA) where: Base-Base interactions energy: -480.258 where: short stacking energy: -205.990 Base-Backbone interact. energy: 1.939 local terms energy: -238.220282 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -653.066485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.066485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.066485 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -202.054 Base-Backbone interact. energy: -1.625 local terms energy: -221.052696 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -646.281340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.281340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.281340 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -174.224 Base-Backbone interact. energy: -1.603 local terms energy: -236.759351 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -56.702 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -539.871977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.871977 (E_RNA) where: Base-Base interactions energy: -340.222 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.733 local terms energy: -198.916757 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -35.366 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: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -410.089318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.089318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.089318 (E_RNA) where: Base-Base interactions energy: -248.027 where: short stacking energy: -121.344 Base-Backbone interact. energy: -1.650 local terms energy: -160.411807 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -13.174 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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -211.360203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.360203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.360203 (E_RNA) where: Base-Base interactions energy: -69.182 where: short stacking energy: -60.862 Base-Backbone interact. energy: -0.596 local terms energy: -141.581807 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -2.618 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -948.139212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.139212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.139212 (E_RNA) where: Base-Base interactions energy: -654.504 where: short stacking energy: -272.304 Base-Backbone interact. energy: -1.997 local terms energy: -291.638579 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -82.643 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -915.341470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.341470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.341470 (E_RNA) where: Base-Base interactions energy: -624.618 where: short stacking energy: -259.083 Base-Backbone interact. energy: -2.347 local terms energy: -288.376968 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -82.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -862.022483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.022483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.022483 (E_RNA) where: Base-Base interactions energy: -583.298 where: short stacking energy: -253.759 Base-Backbone interact. energy: 3.055 local terms energy: -281.779063 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -81.891 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -806.570688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.570688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.570688 (E_RNA) where: Base-Base interactions energy: -556.847 where: short stacking energy: -238.289 Base-Backbone interact. energy: 3.512 local terms energy: -253.236384 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -72.943 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -717.643948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.643948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.643948 (E_RNA) where: Base-Base interactions energy: -464.564 where: short stacking energy: -210.359 Base-Backbone interact. energy: -1.087 local terms energy: -251.993290 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -65.724 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -643.329387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.329387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.329387 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -177.214 Base-Backbone interact. energy: 0.759 local terms energy: -223.636230 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -675.749839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.749839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.749839 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -184.779 Base-Backbone interact. energy: -1.134 local terms energy: -223.316002 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -508.133950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.133950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.133950 (E_RNA) where: Base-Base interactions energy: -307.172 where: short stacking energy: -130.494 Base-Backbone interact. energy: -1.999 local terms energy: -198.963152 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -237.807829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.807829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.807829 (E_RNA) where: Base-Base interactions energy: -89.101 where: short stacking energy: -53.431 Base-Backbone interact. energy: -0.053 local terms energy: -148.653186 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -7.069 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -306.363148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.363148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.363148 (E_RNA) where: Base-Base interactions energy: -159.578 where: short stacking energy: -89.952 Base-Backbone interact. energy: -0.697 local terms energy: -146.088534 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -953.728512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.728512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.728512 (E_RNA) where: Base-Base interactions energy: -669.599 where: short stacking energy: -272.138 Base-Backbone interact. energy: -0.187 local terms energy: -283.942382 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -931.870209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.870209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.870209 (E_RNA) where: Base-Base interactions energy: -638.345 where: short stacking energy: -270.205 Base-Backbone interact. energy: 2.269 local terms energy: -295.794251 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -84.664 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -840.435865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.435865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.435865 (E_RNA) where: Base-Base interactions energy: -576.766 where: short stacking energy: -239.177 Base-Backbone interact. energy: -1.563 local terms energy: -262.106009 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -70.344 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -825.806500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.806500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.806500 (E_RNA) where: Base-Base interactions energy: -553.391 where: short stacking energy: -227.132 Base-Backbone interact. energy: -1.257 local terms energy: -271.157698 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -67.448 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: 147 Temperature: 1.100000 Total energy: -746.443358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.443358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.443358 (E_RNA) where: Base-Base interactions energy: -493.497 where: short stacking energy: -217.910 Base-Backbone interact. energy: -0.693 local terms energy: -252.253803 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -635.309583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.309583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.309583 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -182.766 Base-Backbone interact. energy: 1.429 local terms energy: -209.762656 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -598.244891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244891 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -165.656 Base-Backbone interact. energy: -1.118 local terms energy: -196.683974 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -570.422456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422456 (E_RNA) where: Base-Base interactions energy: -369.949 where: short stacking energy: -149.332 Base-Backbone interact. energy: -1.312 local terms energy: -199.161271 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -37.324 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -226.169570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.169570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.169570 (E_RNA) where: Base-Base interactions energy: -83.551 where: short stacking energy: -66.411 Base-Backbone interact. energy: 1.910 local terms energy: -144.528546 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 5.790 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: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -228.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.261875 (E_RNA) where: Base-Base interactions energy: -83.800 where: short stacking energy: -56.233 Base-Backbone interact. energy: -0.926 local terms energy: -143.535342 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: 7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -948.564055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.564055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.564055 (E_RNA) where: Base-Base interactions energy: -666.935 where: short stacking energy: -267.501 Base-Backbone interact. energy: 2.756 local terms energy: -284.385639 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -910.607527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.607527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.607527 (E_RNA) where: Base-Base interactions energy: -637.072 where: short stacking energy: -262.802 Base-Backbone interact. energy: -0.732 local terms energy: -272.803585 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -80.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -855.877475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.877475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.877475 (E_RNA) where: Base-Base interactions energy: -575.492 where: short stacking energy: -247.336 Base-Backbone interact. energy: -0.055 local terms energy: -280.330371 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -77.392 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -796.938535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.938535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.938535 (E_RNA) where: Base-Base interactions energy: -538.297 where: short stacking energy: -231.228 Base-Backbone interact. energy: 1.104 local terms energy: -259.745776 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -69.766 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -743.546180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.546180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.546180 (E_RNA) where: Base-Base interactions energy: -497.389 where: short stacking energy: -218.446 Base-Backbone interact. energy: -0.070 local terms energy: -246.087259 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -662.266838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.266838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.266838 (E_RNA) where: Base-Base interactions energy: -446.111 where: short stacking energy: -184.332 Base-Backbone interact. energy: -2.922 local terms energy: -213.233724 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.695 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -631.801610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.801610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.801610 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -180.564 Base-Backbone interact. energy: -0.183 local terms energy: -243.590788 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -629.272728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.272728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.272728 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -188.157 Base-Backbone interact. energy: 0.642 local terms energy: -204.282475 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -229.141651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.141651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.141651 (E_RNA) where: Base-Base interactions energy: -72.683 where: short stacking energy: -62.700 Base-Backbone interact. energy: 1.367 local terms energy: -157.825781 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: 11.163 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -222.222199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.222199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.222199 (E_RNA) where: Base-Base interactions energy: -87.680 where: short stacking energy: -72.102 Base-Backbone interact. energy: -0.580 local terms energy: -133.961640 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -13.689 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -933.149089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.149089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.149089 (E_RNA) where: Base-Base interactions energy: -658.141 where: short stacking energy: -280.291 Base-Backbone interact. energy: 1.057 local terms energy: -276.064743 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -81.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -919.992808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.992808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.992808 (E_RNA) where: Base-Base interactions energy: -643.144 where: short stacking energy: -266.503 Base-Backbone interact. energy: 0.021 local terms energy: -276.869380 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -85.044 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -844.634058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.634058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.634058 (E_RNA) where: Base-Base interactions energy: -567.917 where: short stacking energy: -243.575 Base-Backbone interact. energy: -0.887 local terms energy: -275.829915 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -80.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -812.703959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.703959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.703959 (E_RNA) where: Base-Base interactions energy: -563.824 where: short stacking energy: -238.598 Base-Backbone interact. energy: 0.426 local terms energy: -249.306018 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -76.062 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -734.803221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.803221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.803221 (E_RNA) where: Base-Base interactions energy: -481.182 where: short stacking energy: -226.166 Base-Backbone interact. energy: -0.154 local terms energy: -253.466760 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -64.591 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -680.084391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.084391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.084391 (E_RNA) where: Base-Base interactions energy: -445.842 where: short stacking energy: -188.190 Base-Backbone interact. energy: -1.773 local terms energy: -232.469380 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -49.894 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -641.607378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.607378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.607378 (E_RNA) where: Base-Base interactions energy: -420.008 where: short stacking energy: -183.551 Base-Backbone interact. energy: -0.244 local terms energy: -221.355828 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -620.247143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.247143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.247143 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -169.795 Base-Backbone interact. energy: -1.307 local terms energy: -210.442884 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -43.575 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -229.906162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.906162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.906162 (E_RNA) where: Base-Base interactions energy: -78.789 where: short stacking energy: -63.718 Base-Backbone interact. energy: 0.341 local terms energy: -151.458849 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -21.796 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -227.305708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.305708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305708 (E_RNA) where: Base-Base interactions energy: -84.883 where: short stacking energy: -70.074 Base-Backbone interact. energy: 0.928 local terms energy: -143.349995 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -20.023 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -930.019400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.019400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.019400 (E_RNA) where: Base-Base interactions energy: -650.439 where: short stacking energy: -268.010 Base-Backbone interact. energy: 1.062 local terms energy: -280.642240 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -78.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -916.812481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.812481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.812481 (E_RNA) where: Base-Base interactions energy: -625.209 where: short stacking energy: -266.734 Base-Backbone interact. energy: 1.224 local terms energy: -292.827497 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -84.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -845.390530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.390530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.390530 (E_RNA) where: Base-Base interactions energy: -574.477 where: short stacking energy: -244.691 Base-Backbone interact. energy: -0.114 local terms energy: -270.799206 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -809.859706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.859706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.859706 (E_RNA) where: Base-Base interactions energy: -550.902 where: short stacking energy: -222.292 Base-Backbone interact. energy: -0.437 local terms energy: -258.520786 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -75.906 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -735.307513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.307513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.307513 (E_RNA) where: Base-Base interactions energy: -483.070 where: short stacking energy: -210.631 Base-Backbone interact. energy: 5.226 local terms energy: -257.462864 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -67.521 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -698.960663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.960663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.960663 (E_RNA) where: Base-Base interactions energy: -477.392 where: short stacking energy: -198.708 Base-Backbone interact. energy: 3.615 local terms energy: -225.183997 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -634.428214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.428214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.428214 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -169.795 Base-Backbone interact. energy: -1.294 local terms energy: -225.334027 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -45.629 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -629.949070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.949070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.949070 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -188.248 Base-Backbone interact. energy: 1.883 local terms energy: -202.637715 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -49.969 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: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -242.949548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.949548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.949548 (E_RNA) where: Base-Base interactions energy: -94.060 where: short stacking energy: -59.702 Base-Backbone interact. energy: 1.240 local terms energy: -150.129532 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: 4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -220.026607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.026607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.026607 (E_RNA) where: Base-Base interactions energy: -80.814 where: short stacking energy: -75.180 Base-Backbone interact. energy: -1.562 local terms energy: -137.651352 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: 8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -923.467842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.467842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.467842 (E_RNA) where: Base-Base interactions energy: -663.253 where: short stacking energy: -264.102 Base-Backbone interact. energy: -0.692 local terms energy: -259.522591 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -906.899928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.899928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.899928 (E_RNA) where: Base-Base interactions energy: -634.205 where: short stacking energy: -265.512 Base-Backbone interact. energy: -0.120 local terms energy: -272.574826 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -81.466 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -841.699076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.699076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.699076 (E_RNA) where: Base-Base interactions energy: -573.893 where: short stacking energy: -239.488 Base-Backbone interact. energy: 1.519 local terms energy: -269.325351 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -842.350112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.350112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.350112 (E_RNA) where: Base-Base interactions energy: -567.954 where: short stacking energy: -237.193 Base-Backbone interact. energy: -1.503 local terms energy: -272.892432 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -83.734 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -752.625071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.625071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.625071 (E_RNA) where: Base-Base interactions energy: -503.232 where: short stacking energy: -228.840 Base-Backbone interact. energy: 1.481 local terms energy: -250.873612 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -680.837673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.837673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.837673 (E_RNA) where: Base-Base interactions energy: -453.855 where: short stacking energy: -195.478 Base-Backbone interact. energy: -0.865 local terms energy: -226.116990 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -616.069185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.069185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.069185 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -168.031 Base-Backbone interact. energy: 0.840 local terms energy: -207.380397 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -36.801 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -608.405039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.405039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405039 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -179.242 Base-Backbone interact. energy: 0.087 local terms energy: -215.406601 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -235.158947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.158947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.158947 (E_RNA) where: Base-Base interactions energy: -87.258 where: short stacking energy: -67.724 Base-Backbone interact. energy: -1.644 local terms energy: -146.256937 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: 10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -215.086674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.086674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.086674 (E_RNA) where: Base-Base interactions energy: -72.894 where: short stacking energy: -59.518 Base-Backbone interact. energy: -1.956 local terms energy: -140.236747 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: 13.797 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: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -914.109824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.109824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.109824 (E_RNA) where: Base-Base interactions energy: -631.778 where: short stacking energy: -265.421 Base-Backbone interact. energy: 0.622 local terms energy: -282.953949 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -78.640 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -920.184277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.184277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.184277 (E_RNA) where: Base-Base interactions energy: -651.030 where: short stacking energy: -275.869 Base-Backbone interact. energy: 0.387 local terms energy: -269.541570 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -78.026 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -842.990099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.990099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.990099 (E_RNA) where: Base-Base interactions energy: -563.041 where: short stacking energy: -243.440 Base-Backbone interact. energy: -0.335 local terms energy: -279.614498 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -827.439691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.439691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.439691 (E_RNA) where: Base-Base interactions energy: -562.308 where: short stacking energy: -231.768 Base-Backbone interact. energy: -0.561 local terms energy: -264.570445 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -77.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -752.994771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.994771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.994771 (E_RNA) where: Base-Base interactions energy: -492.529 where: short stacking energy: -232.530 Base-Backbone interact. energy: -1.315 local terms energy: -259.150162 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -71.008 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -652.183018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.183018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.183018 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -187.834 Base-Backbone interact. energy: 4.819 local terms energy: -228.492147 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -47.158 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -608.774618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.774618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.774618 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -171.328 Base-Backbone interact. energy: 2.585 local terms energy: -210.072955 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -619.393482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.393482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.393482 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -174.559 Base-Backbone interact. energy: -1.139 local terms energy: -213.478753 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -235.332192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.332192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.332192 (E_RNA) where: Base-Base interactions energy: -84.629 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.836 local terms energy: -149.866628 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: 6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -221.480199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.480199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.480199 (E_RNA) where: Base-Base interactions energy: -73.074 where: short stacking energy: -63.070 Base-Backbone interact. energy: -1.316 local terms energy: -147.090327 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -923.337306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.337306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.337306 (E_RNA) where: Base-Base interactions energy: -627.841 where: short stacking energy: -261.427 Base-Backbone interact. energy: -0.471 local terms energy: -295.024734 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -82.906 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -903.156750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.156750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.156750 (E_RNA) where: Base-Base interactions energy: -619.592 where: short stacking energy: -256.225 Base-Backbone interact. energy: 0.657 local terms energy: -284.221962 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -77.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -845.289225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.289225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.289225 (E_RNA) where: Base-Base interactions energy: -580.364 where: short stacking energy: -249.711 Base-Backbone interact. energy: -0.172 local terms energy: -264.752589 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -74.370 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -765.838661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.838661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.838661 (E_RNA) where: Base-Base interactions energy: -499.734 where: short stacking energy: -252.714 Base-Backbone interact. energy: -1.681 local terms energy: -264.423274 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -72.428 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -788.829607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.829607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.829607 (E_RNA) where: Base-Base interactions energy: -537.703 where: short stacking energy: -236.007 Base-Backbone interact. energy: -0.608 local terms energy: -250.518866 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -72.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -679.749849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.749849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.749849 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -183.611 Base-Backbone interact. energy: 1.040 local terms energy: -228.734617 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -45.731 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: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -608.203037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.203037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.203037 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -180.576 Base-Backbone interact. energy: -0.280 local terms energy: -214.186698 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -577.401834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401834 (E_RNA) where: Base-Base interactions energy: -376.555 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.497 local terms energy: -200.350057 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -240.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.658084 (E_RNA) where: Base-Base interactions energy: -82.026 where: short stacking energy: -63.497 Base-Backbone interact. energy: -1.508 local terms energy: -157.123648 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: 2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -251.199373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.199373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.199373 (E_RNA) where: Base-Base interactions energy: -90.815 where: short stacking energy: -70.967 Base-Backbone interact. energy: 0.437 local terms energy: -160.820830 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -944.489836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.489836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.489836 (E_RNA) where: Base-Base interactions energy: -650.960 where: short stacking energy: -278.677 Base-Backbone interact. energy: -0.147 local terms energy: -293.382825 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -79.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -907.223533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.223533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.223533 (E_RNA) where: Base-Base interactions energy: -630.820 where: short stacking energy: -243.874 Base-Backbone interact. energy: -0.958 local terms energy: -275.445461 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -82.261 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -856.941223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.941223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.941223 (E_RNA) where: Base-Base interactions energy: -577.513 where: short stacking energy: -252.605 Base-Backbone interact. energy: -1.058 local terms energy: -278.370000 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -769.399046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.399046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.399046 (E_RNA) where: Base-Base interactions energy: -510.926 where: short stacking energy: -216.474 Base-Backbone interact. energy: -0.274 local terms energy: -258.199408 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -67.156 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -768.432987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.432987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.432987 (E_RNA) where: Base-Base interactions energy: -524.915 where: short stacking energy: -220.317 Base-Backbone interact. energy: 0.019 local terms energy: -243.536777 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -67.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -696.310469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.310469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.310469 (E_RNA) where: Base-Base interactions energy: -484.717 where: short stacking energy: -185.663 Base-Backbone interact. energy: 0.973 local terms energy: -212.566895 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -629.488414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.488414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.488414 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.644 local terms energy: -211.468290 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -547.807618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807618 (E_RNA) where: Base-Base interactions energy: -346.360 where: short stacking energy: -153.404 Base-Backbone interact. energy: 0.046 local terms energy: -201.492917 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -40.960 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -228.410197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.410197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.410197 (E_RNA) where: Base-Base interactions energy: -80.129 where: short stacking energy: -65.611 Base-Backbone interact. energy: 2.580 local terms energy: -150.861608 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: 2.122 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -262.848799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.848799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.848799 (E_RNA) where: Base-Base interactions energy: -120.361 where: short stacking energy: -80.557 Base-Backbone interact. energy: -0.511 local terms energy: -141.976725 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -4.073 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -933.136616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.136616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.136616 (E_RNA) where: Base-Base interactions energy: -652.735 where: short stacking energy: -276.720 Base-Backbone interact. energy: 0.264 local terms energy: -280.665813 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -80.395 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -916.532219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.532219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.532219 (E_RNA) where: Base-Base interactions energy: -624.160 where: short stacking energy: -250.617 Base-Backbone interact. energy: -0.299 local terms energy: -292.073474 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -85.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -845.295475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.295475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.295475 (E_RNA) where: Base-Base interactions energy: -586.665 where: short stacking energy: -244.969 Base-Backbone interact. energy: -0.555 local terms energy: -258.075667 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -72.793 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -766.378500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.378500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.378500 (E_RNA) where: Base-Base interactions energy: -502.031 where: short stacking energy: -223.983 Base-Backbone interact. energy: -0.787 local terms energy: -263.560725 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -69.347 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -801.191731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.191731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.191731 (E_RNA) where: Base-Base interactions energy: -551.420 where: short stacking energy: -241.709 Base-Backbone interact. energy: 0.641 local terms energy: -250.412212 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -75.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -697.521363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.521363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.521363 (E_RNA) where: Base-Base interactions energy: -454.700 where: short stacking energy: -199.040 Base-Backbone interact. energy: -0.392 local terms energy: -242.429207 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -59.603 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -609.431477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.431477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.431477 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.632 local terms energy: -195.501892 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -33.154 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: 155 Temperature: 1.250000 Total energy: -577.555065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555065 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.577 local terms energy: -191.699688 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -264.283638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.283638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.283638 (E_RNA) where: Base-Base interactions energy: -116.916 where: short stacking energy: -82.416 Base-Backbone interact. energy: 0.012 local terms energy: -147.380175 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -199.982708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.982708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.982708 (E_RNA) where: Base-Base interactions energy: -35.674 where: short stacking energy: -33.756 Base-Backbone interact. energy: -0.727 local terms energy: -163.581687 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: 7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -955.950555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.950555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.950555 (E_RNA) where: Base-Base interactions energy: -659.035 where: short stacking energy: -273.705 Base-Backbone interact. energy: -1.704 local terms energy: -295.210613 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -85.229 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: 156 Temperature: 0.950000 Total energy: -909.247190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.247190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.247190 (E_RNA) where: Base-Base interactions energy: -630.260 where: short stacking energy: -262.078 Base-Backbone interact. energy: -0.976 local terms energy: -278.011148 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -80.427 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -853.181756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.181756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.181756 (E_RNA) where: Base-Base interactions energy: -600.740 where: short stacking energy: -271.512 Base-Backbone interact. energy: 0.040 local terms energy: -252.482181 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -61.350 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -75.363 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -771.938236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.938236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.938236 (E_RNA) where: Base-Base interactions energy: -525.460 where: short stacking energy: -244.535 Base-Backbone interact. energy: -0.486 local terms energy: -245.992366 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -791.768328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.768328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.768328 (E_RNA) where: Base-Base interactions energy: -547.753 where: short stacking energy: -225.717 Base-Backbone interact. energy: -0.724 local terms energy: -243.290613 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -67.362 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -681.458129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.458129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.458129 (E_RNA) where: Base-Base interactions energy: -453.944 where: short stacking energy: -182.559 Base-Backbone interact. energy: -0.700 local terms energy: -226.813913 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -635.441376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.441376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.441376 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -184.528 Base-Backbone interact. energy: -0.466 local terms energy: -220.952266 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -599.567732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567732 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -165.132 Base-Backbone interact. energy: -2.769 local terms energy: -189.510171 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -37.089 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -273.207327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.207327 (E_RNA) where: Base-Base interactions energy: -122.127 where: short stacking energy: -96.826 Base-Backbone interact. energy: -0.585 local terms energy: -150.495114 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -7.693 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: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -229.927556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.927556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.927556 (E_RNA) where: Base-Base interactions energy: -103.591 where: short stacking energy: -68.672 Base-Backbone interact. energy: -0.872 local terms energy: -125.464145 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.103 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -955.816706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.816706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.816706 (E_RNA) where: Base-Base interactions energy: -655.668 where: short stacking energy: -268.393 Base-Backbone interact. energy: -2.056 local terms energy: -298.092809 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -80.734 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: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -892.848010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.848010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.848010 (E_RNA) where: Base-Base interactions energy: -611.038 where: short stacking energy: -257.550 Base-Backbone interact. energy: -0.603 local terms energy: -281.207603 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -861.709167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.709167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.709167 (E_RNA) where: Base-Base interactions energy: -599.502 where: short stacking energy: -247.625 Base-Backbone interact. energy: 0.992 local terms energy: -263.198781 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -76.684 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -803.273227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.273227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.273227 (E_RNA) where: Base-Base interactions energy: -540.072 where: short stacking energy: -212.685 Base-Backbone interact. energy: -0.054 local terms energy: -263.147523 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -70.500 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -730.777680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.777680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.777680 (E_RNA) where: Base-Base interactions energy: -484.078 where: short stacking energy: -208.709 Base-Backbone interact. energy: -1.530 local terms energy: -245.169044 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -63.676 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -677.932097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.932097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.932097 (E_RNA) where: Base-Base interactions energy: -452.299 where: short stacking energy: -193.196 Base-Backbone interact. energy: -0.916 local terms energy: -224.716807 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -54.134 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -598.667813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.667813 (E_RNA) where: Base-Base interactions energy: -380.170 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.640 local terms energy: -217.857839 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -626.302210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.302210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.302210 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.868 local terms energy: -196.860153 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -262.011135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.011135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.011135 (E_RNA) where: Base-Base interactions energy: -104.825 where: short stacking energy: -88.559 Base-Backbone interact. energy: -0.345 local terms energy: -156.841420 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -3.918 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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -211.290337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.290337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.290337 (E_RNA) where: Base-Base interactions energy: -64.424 where: short stacking energy: -54.052 Base-Backbone interact. energy: -1.119 local terms energy: -145.747846 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: 11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -950.252307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.252307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.252307 (E_RNA) where: Base-Base interactions energy: -666.919 where: short stacking energy: -273.830 Base-Backbone interact. energy: -1.592 local terms energy: -281.740776 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -80.918 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: 158 Temperature: 0.950000 Total energy: -897.637877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.637877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.637877 (E_RNA) where: Base-Base interactions energy: -630.784 where: short stacking energy: -247.405 Base-Backbone interact. energy: -0.663 local terms energy: -266.191086 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -78.880 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -861.508423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.508423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.508423 (E_RNA) where: Base-Base interactions energy: -596.971 where: short stacking energy: -246.661 Base-Backbone interact. energy: 1.407 local terms energy: -265.944946 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -76.569 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: 158 Temperature: 1.050000 Total energy: -788.426400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.426400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.426400 (E_RNA) where: Base-Base interactions energy: -537.486 where: short stacking energy: -230.704 Base-Backbone interact. energy: -1.016 local terms energy: -249.924176 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -67.569 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -723.492604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.492604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.492604 (E_RNA) where: Base-Base interactions energy: -477.978 where: short stacking energy: -220.746 Base-Backbone interact. energy: -2.438 local terms energy: -243.077339 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -68.663 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -689.367937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.367937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.367937 (E_RNA) where: Base-Base interactions energy: -466.939 where: short stacking energy: -191.091 Base-Backbone interact. energy: -0.574 local terms energy: -221.854581 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -53.526 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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -572.505380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505380 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -171.199 Base-Backbone interact. energy: -1.325 local terms energy: -199.373221 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -572.057242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.057242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057242 (E_RNA) where: Base-Base interactions energy: -378.899 where: short stacking energy: -151.487 Base-Backbone interact. energy: -0.934 local terms energy: -192.224057 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -230.947539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.947539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.947539 (E_RNA) where: Base-Base interactions energy: -72.586 where: short stacking energy: -56.631 Base-Backbone interact. energy: 0.411 local terms energy: -158.773461 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -265.900691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.900691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.900691 (E_RNA) where: Base-Base interactions energy: -116.258 where: short stacking energy: -83.159 Base-Backbone interact. energy: -2.204 local terms energy: -147.439006 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -16.762 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -925.132509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.132509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.132509 (E_RNA) where: Base-Base interactions energy: -658.917 where: short stacking energy: -273.655 Base-Backbone interact. energy: 0.316 local terms energy: -266.532033 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -72.573 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -904.862957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.862957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.862957 (E_RNA) where: Base-Base interactions energy: -630.658 where: short stacking energy: -258.580 Base-Backbone interact. energy: -0.402 local terms energy: -273.803587 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -79.054 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -862.065664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.065664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.065664 (E_RNA) where: Base-Base interactions energy: -599.391 where: short stacking energy: -256.775 Base-Backbone interact. energy: 0.828 local terms energy: -263.501864 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -833.454445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.454445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.454445 (E_RNA) where: Base-Base interactions energy: -561.739 where: short stacking energy: -240.230 Base-Backbone interact. energy: -0.054 local terms energy: -271.661696 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -788.566568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.566568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.566568 (E_RNA) where: Base-Base interactions energy: -529.055 where: short stacking energy: -221.770 Base-Backbone interact. energy: -0.349 local terms energy: -259.162460 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -77.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -674.378010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.378010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.378010 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -192.131 Base-Backbone interact. energy: -0.155 local terms energy: -228.818818 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -51.009 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -563.892266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.892266 (E_RNA) where: Base-Base interactions energy: -365.346 where: short stacking energy: -167.643 Base-Backbone interact. energy: 1.815 local terms energy: -200.360498 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -40.114 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -558.040837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040837 (E_RNA) where: Base-Base interactions energy: -363.694 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.801 local terms energy: -193.546153 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -34.751 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -233.317081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.317081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.317081 (E_RNA) where: Base-Base interactions energy: -79.937 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.491 local terms energy: -152.889751 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: 3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -225.524142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.524142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.524142 (E_RNA) where: Base-Base interactions energy: -83.766 where: short stacking energy: -64.062 Base-Backbone interact. energy: 4.487 local terms energy: -146.244561 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -16.007 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -919.237092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.237092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.237092 (E_RNA) where: Base-Base interactions energy: -647.988 where: short stacking energy: -275.067 Base-Backbone interact. energy: -1.204 local terms energy: -270.045260 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -908.392429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.392429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.392429 (E_RNA) where: Base-Base interactions energy: -632.469 where: short stacking energy: -262.574 Base-Backbone interact. energy: -0.957 local terms energy: -274.966473 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -77.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -875.112401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.112401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.112401 (E_RNA) where: Base-Base interactions energy: -609.608 where: short stacking energy: -254.862 Base-Backbone interact. energy: 0.002 local terms energy: -265.505990 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -73.977 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -820.106760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.106760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.106760 (E_RNA) where: Base-Base interactions energy: -561.773 where: short stacking energy: -237.465 Base-Backbone interact. energy: -0.388 local terms energy: -257.946204 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -72.875 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -789.596227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.596227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.596227 (E_RNA) where: Base-Base interactions energy: -535.045 where: short stacking energy: -227.212 Base-Backbone interact. energy: 2.418 local terms energy: -256.968980 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -72.514 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -670.052610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.052610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.052610 (E_RNA) where: Base-Base interactions energy: -458.115 where: short stacking energy: -187.797 Base-Backbone interact. energy: 0.245 local terms energy: -212.182720 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -566.582503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.582503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582503 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -161.078 Base-Backbone interact. energy: -1.091 local terms energy: -202.758581 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -42.457 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -475.623303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.623303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.623303 (E_RNA) where: Base-Base interactions energy: -288.220 where: short stacking energy: -120.427 Base-Backbone interact. energy: -1.650 local terms energy: -185.753478 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -233.928895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.928895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.928895 (E_RNA) where: Base-Base interactions energy: -96.306 where: short stacking energy: -60.940 Base-Backbone interact. energy: -0.956 local terms energy: -136.667563 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: 4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -244.497016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.497016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.497016 (E_RNA) where: Base-Base interactions energy: -97.202 where: short stacking energy: -68.922 Base-Backbone interact. energy: -1.317 local terms energy: -145.977858 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: 10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -951.349568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.349568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.349568 (E_RNA) where: Base-Base interactions energy: -658.735 where: short stacking energy: -281.228 Base-Backbone interact. energy: -0.684 local terms energy: -291.930446 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -85.181 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -923.454637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.454637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.454637 (E_RNA) where: Base-Base interactions energy: -632.035 where: short stacking energy: -265.841 Base-Backbone interact. energy: -1.420 local terms energy: -289.999658 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -47.786 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -878.697781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.697781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.697781 (E_RNA) where: Base-Base interactions energy: -617.771 where: short stacking energy: -257.805 Base-Backbone interact. energy: 0.073 local terms energy: -261.000155 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -73.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -832.948080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.948080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.948080 (E_RNA) where: Base-Base interactions energy: -561.289 where: short stacking energy: -240.233 Base-Backbone interact. energy: -0.801 local terms energy: -270.857529 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -72.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -799.034883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.034883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.034883 (E_RNA) where: Base-Base interactions energy: -548.608 where: short stacking energy: -255.559 Base-Backbone interact. energy: -0.766 local terms energy: -249.661805 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -693.548703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.548703 (E_RNA) where: Base-Base interactions energy: -467.917 where: short stacking energy: -180.880 Base-Backbone interact. energy: -0.560 local terms energy: -225.071434 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -564.794440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794440 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -162.444 Base-Backbone interact. energy: 2.248 local terms energy: -188.902455 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -33.159 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: 161 Temperature: 1.250000 Total energy: -485.135841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135841 (E_RNA) where: Base-Base interactions energy: -292.988 where: short stacking energy: -118.594 Base-Backbone interact. energy: 0.303 local terms energy: -192.451692 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -246.436579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.436579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.436579 (E_RNA) where: Base-Base interactions energy: -92.556 where: short stacking energy: -67.215 Base-Backbone interact. energy: -1.280 local terms energy: -152.600781 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: 6.796 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -214.497165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.497165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.497165 (E_RNA) where: Base-Base interactions energy: -70.801 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.223 local terms energy: -143.473398 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -29.391 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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -943.496214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.496214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.496214 (E_RNA) where: Base-Base interactions energy: -650.915 where: short stacking energy: -260.643 Base-Backbone interact. energy: -0.636 local terms energy: -291.944940 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -80.053 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -925.166737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.166737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.166737 (E_RNA) where: Base-Base interactions energy: -642.528 where: short stacking energy: -267.102 Base-Backbone interact. energy: 1.073 local terms energy: -283.711554 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -84.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -863.479963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.479963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.479963 (E_RNA) where: Base-Base interactions energy: -599.431 where: short stacking energy: -265.469 Base-Backbone interact. energy: -0.233 local terms energy: -263.815792 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -82.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -835.221468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.221468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.221468 (E_RNA) where: Base-Base interactions energy: -573.967 where: short stacking energy: -255.878 Base-Backbone interact. energy: -0.189 local terms energy: -261.065342 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -76.356 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -745.992259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.992259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.992259 (E_RNA) where: Base-Base interactions energy: -506.259 where: short stacking energy: -210.365 Base-Backbone interact. energy: 1.713 local terms energy: -241.445787 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -56.774 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: 162 Temperature: 1.150000 Total energy: -636.722881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.722881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.722881 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.628 local terms energy: -215.185362 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -32.947 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -527.085839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.085839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.085839 (E_RNA) where: Base-Base interactions energy: -306.650 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.712 local terms energy: -219.724533 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -30.435 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -593.735925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735925 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -183.815 Base-Backbone interact. energy: -0.196 local terms energy: -205.737945 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -302.632605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.632605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.632605 (E_RNA) where: Base-Base interactions energy: -134.964 where: short stacking energy: -91.412 Base-Backbone interact. energy: -0.394 local terms energy: -167.275262 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -28.462 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: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -207.506929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.506929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.506929 (E_RNA) where: Base-Base interactions energy: -70.436 where: short stacking energy: -57.203 Base-Backbone interact. energy: -0.240 local terms energy: -136.830987 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: 7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -918.106785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.106785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.106785 (E_RNA) where: Base-Base interactions energy: -651.354 where: short stacking energy: -265.869 Base-Backbone interact. energy: 1.792 local terms energy: -268.544118 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -76.769 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: 163 Temperature: 0.950000 Total energy: -920.638519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.638519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.638519 (E_RNA) where: Base-Base interactions energy: -639.725 where: short stacking energy: -275.776 Base-Backbone interact. energy: -0.671 local terms energy: -280.242098 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -82.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -855.924164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.924164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.924164 (E_RNA) where: Base-Base interactions energy: -592.428 where: short stacking energy: -253.279 Base-Backbone interact. energy: -1.077 local terms energy: -262.419848 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -71.410 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: 163 Temperature: 1.050000 Total energy: -770.854342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.854342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.854342 (E_RNA) where: Base-Base interactions energy: -519.277 where: short stacking energy: -243.151 Base-Backbone interact. energy: -0.209 local terms energy: -251.367618 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -72.741 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -793.208838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.208838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.208838 (E_RNA) where: Base-Base interactions energy: -547.214 where: short stacking energy: -233.520 Base-Backbone interact. energy: -0.271 local terms energy: -245.724252 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -656.768759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.768759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.768759 (E_RNA) where: Base-Base interactions energy: -456.513 where: short stacking energy: -198.246 Base-Backbone interact. energy: -2.380 local terms energy: -197.876165 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -47.864 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -543.409691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.409691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.409691 (E_RNA) where: Base-Base interactions energy: -348.573 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.326 local terms energy: -194.511207 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -572.409263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.409263 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -176.546 Base-Backbone interact. energy: -1.264 local terms energy: -192.112939 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -35.042 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -215.000351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.000351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.000351 (E_RNA) where: Base-Base interactions energy: -78.564 where: short stacking energy: -65.562 Base-Backbone interact. energy: 1.967 local terms energy: -138.403063 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: 5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -216.730335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.730335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.730335 (E_RNA) where: Base-Base interactions energy: -66.747 where: short stacking energy: -47.654 Base-Backbone interact. energy: 5.819 local terms energy: -155.802424 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: 6.550 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -947.622239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.622239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.622239 (E_RNA) where: Base-Base interactions energy: -665.175 where: short stacking energy: -277.182 Base-Backbone interact. energy: 1.206 local terms energy: -283.652334 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -80.640 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -914.943046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.943046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.943046 (E_RNA) where: Base-Base interactions energy: -635.474 where: short stacking energy: -265.036 Base-Backbone interact. energy: 0.921 local terms energy: -280.389820 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -80.499 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: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -871.619902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.619902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.619902 (E_RNA) where: Base-Base interactions energy: -581.923 where: short stacking energy: -250.390 Base-Backbone interact. energy: -1.318 local terms energy: -288.379468 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -75.822 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -775.545360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.545360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.545360 (E_RNA) where: Base-Base interactions energy: -523.076 where: short stacking energy: -211.680 Base-Backbone interact. energy: -0.439 local terms energy: -252.030575 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -796.771978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.771978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.771978 (E_RNA) where: Base-Base interactions energy: -536.144 where: short stacking energy: -220.123 Base-Backbone interact. energy: -1.039 local terms energy: -259.589774 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -669.005926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.005926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.005926 (E_RNA) where: Base-Base interactions energy: -452.857 where: short stacking energy: -193.117 Base-Backbone interact. energy: -0.815 local terms energy: -215.333797 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -607.185802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185802 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.326 local terms energy: -215.500956 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -37.157 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -547.476809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476809 (E_RNA) where: Base-Base interactions energy: -341.251 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.841 local terms energy: -205.385488 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -44.461 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -233.047459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.047459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.047459 (E_RNA) where: Base-Base interactions energy: -89.773 where: short stacking energy: -54.993 Base-Backbone interact. energy: 0.313 local terms energy: -143.587942 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -24.496 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -206.209026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.209026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.209026 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -80.376 Base-Backbone interact. energy: 2.052 local terms energy: -127.386990 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: 8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -935.932179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.932179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.932179 (E_RNA) where: Base-Base interactions energy: -649.098 where: short stacking energy: -274.714 Base-Backbone interact. energy: -0.955 local terms energy: -285.878592 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -84.858 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -919.267907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.267907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.267907 (E_RNA) where: Base-Base interactions energy: -646.674 where: short stacking energy: -248.714 Base-Backbone interact. energy: 0.531 local terms energy: -273.124771 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -75.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -861.507117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.507117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.507117 (E_RNA) where: Base-Base interactions energy: -593.169 where: short stacking energy: -254.339 Base-Backbone interact. energy: -0.348 local terms energy: -267.989854 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -827.908952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.908952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.908952 (E_RNA) where: Base-Base interactions energy: -573.738 where: short stacking energy: -229.932 Base-Backbone interact. energy: -0.243 local terms energy: -253.927622 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -71.503 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -767.791860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.791860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.791860 (E_RNA) where: Base-Base interactions energy: -510.546 where: short stacking energy: -221.450 Base-Backbone interact. energy: 0.132 local terms energy: -257.377252 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -73.506 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -670.316983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.316983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.316983 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -191.915 Base-Backbone interact. energy: -0.369 local terms energy: -220.478679 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -52.153 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -604.727147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.727147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727147 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.577 local terms energy: -187.257249 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -519.116102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.116102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.116102 (E_RNA) where: Base-Base interactions energy: -345.364 where: short stacking energy: -173.249 Base-Backbone interact. energy: -1.297 local terms energy: -172.455356 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -233.307805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.307805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.307805 (E_RNA) where: Base-Base interactions energy: -77.825 where: short stacking energy: -59.290 Base-Backbone interact. energy: 2.357 local terms energy: -157.839754 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: 13.792 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: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -223.216021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.216021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.216021 (E_RNA) where: Base-Base interactions energy: -80.277 where: short stacking energy: -79.667 Base-Backbone interact. energy: 0.606 local terms energy: -143.545681 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -3.453 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -947.820788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.820788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.820788 (E_RNA) where: Base-Base interactions energy: -664.298 where: short stacking energy: -282.458 Base-Backbone interact. energy: -1.139 local terms energy: -282.383705 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -85.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -943.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.438931 (E_RNA) where: Base-Base interactions energy: -656.585 where: short stacking energy: -275.667 Base-Backbone interact. energy: 0.859 local terms energy: -287.712796 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -85.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -848.961468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.961468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.961468 (E_RNA) where: Base-Base interactions energy: -582.099 where: short stacking energy: -252.788 Base-Backbone interact. energy: -0.220 local terms energy: -266.641925 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -77.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -813.241887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.241887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.241887 (E_RNA) where: Base-Base interactions energy: -550.308 where: short stacking energy: -240.556 Base-Backbone interact. energy: -0.680 local terms energy: -262.254245 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -767.163044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.163044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.163044 (E_RNA) where: Base-Base interactions energy: -526.778 where: short stacking energy: -216.672 Base-Backbone interact. energy: -1.850 local terms energy: -238.534968 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -63.670 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -673.725986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.725986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.725986 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -198.216 Base-Backbone interact. energy: -1.757 local terms energy: -214.798161 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -601.708313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.708313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708313 (E_RNA) where: Base-Base interactions energy: -379.274 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.529 local terms energy: -221.905306 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -514.845406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.845406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845406 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -141.505 Base-Backbone interact. energy: 2.453 local terms energy: -206.945842 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -309.892595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.892595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.892595 (E_RNA) where: Base-Base interactions energy: -154.811 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.458 local terms energy: -154.622821 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -10.739 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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -225.187166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.187166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.187166 (E_RNA) where: Base-Base interactions energy: -83.841 where: short stacking energy: -64.612 Base-Backbone interact. energy: 0.476 local terms energy: -141.822188 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -3.849 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -944.750250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.750250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.750250 (E_RNA) where: Base-Base interactions energy: -661.758 where: short stacking energy: -274.187 Base-Backbone interact. energy: -1.140 local terms energy: -281.852155 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -909.750410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.750410 (E_RNA) where: Base-Base interactions energy: -639.399 where: short stacking energy: -258.187 Base-Backbone interact. energy: -0.189 local terms energy: -270.162613 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -83.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -849.848494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.848494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.848494 (E_RNA) where: Base-Base interactions energy: -579.227 where: short stacking energy: -233.833 Base-Backbone interact. energy: -1.314 local terms energy: -269.307054 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -830.405214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.405214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.405214 (E_RNA) where: Base-Base interactions energy: -581.071 where: short stacking energy: -250.152 Base-Backbone interact. energy: -0.562 local terms energy: -248.772264 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -65.257 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -763.369529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.369529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.369529 (E_RNA) where: Base-Base interactions energy: -510.223 where: short stacking energy: -220.453 Base-Backbone interact. energy: -0.225 local terms energy: -252.921044 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -67.522 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: 167 Temperature: 1.150000 Total energy: -686.233715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.233715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.233715 (E_RNA) where: Base-Base interactions energy: -472.543 where: short stacking energy: -185.011 Base-Backbone interact. energy: -0.563 local terms energy: -213.128479 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -627.345135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.345135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.345135 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.686 local terms energy: -220.923993 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -486.001174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.001174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.001174 (E_RNA) where: Base-Base interactions energy: -289.739 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.876 local terms energy: -195.386671 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -310.937586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.937586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.937586 (E_RNA) where: Base-Base interactions energy: -151.717 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.918 local terms energy: -158.302743 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -26.188 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -206.832473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.832473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.832473 (E_RNA) where: Base-Base interactions energy: -72.684 where: short stacking energy: -44.208 Base-Backbone interact. energy: -2.703 local terms energy: -131.445735 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: 17.555 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -935.871746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.871746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.871746 (E_RNA) where: Base-Base interactions energy: -643.814 where: short stacking energy: -273.260 Base-Backbone interact. energy: -1.237 local terms energy: -290.821088 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -84.850 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -911.597210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.597210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.597210 (E_RNA) where: Base-Base interactions energy: -633.116 where: short stacking energy: -272.529 Base-Backbone interact. energy: -1.997 local terms energy: -276.484197 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -83.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -847.624234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.624234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.624234 (E_RNA) where: Base-Base interactions energy: -576.073 where: short stacking energy: -238.873 Base-Backbone interact. energy: 0.062 local terms energy: -271.614014 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -74.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -850.037542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.037542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.037542 (E_RNA) where: Base-Base interactions energy: -593.968 where: short stacking energy: -246.821 Base-Backbone interact. energy: -1.892 local terms energy: -254.176801 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -74.526 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -739.439670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.439670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.439670 (E_RNA) where: Base-Base interactions energy: -513.331 where: short stacking energy: -212.763 Base-Backbone interact. energy: 0.808 local terms energy: -226.916278 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -690.344973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.344973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.344973 (E_RNA) where: Base-Base interactions energy: -459.078 where: short stacking energy: -189.586 Base-Backbone interact. energy: -0.633 local terms energy: -230.633695 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -650.097276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.097276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.097276 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -182.096 Base-Backbone interact. energy: -0.766 local terms energy: -217.123235 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -531.051384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.051384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.051384 (E_RNA) where: Base-Base interactions energy: -315.318 where: short stacking energy: -135.186 Base-Backbone interact. energy: 1.254 local terms energy: -216.987351 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -348.996786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.996786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.996786 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -93.169 Base-Backbone interact. energy: 2.098 local terms energy: -162.592487 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -12.233 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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -218.076086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.076086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.076086 (E_RNA) where: Base-Base interactions energy: -55.338 where: short stacking energy: -42.446 Base-Backbone interact. energy: 6.080 local terms energy: -168.817949 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -3.781 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -932.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.487793 (E_RNA) where: Base-Base interactions energy: -648.202 where: short stacking energy: -273.665 Base-Backbone interact. energy: -1.385 local terms energy: -282.900878 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -85.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -877.311159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.311159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.311159 (E_RNA) where: Base-Base interactions energy: -601.853 where: short stacking energy: -251.930 Base-Backbone interact. energy: -0.731 local terms energy: -274.726852 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -79.303 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -870.705372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.705372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.705372 (E_RNA) where: Base-Base interactions energy: -595.519 where: short stacking energy: -230.768 Base-Backbone interact. energy: -0.247 local terms energy: -274.938743 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -74.900 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -855.841510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.841510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.841510 (E_RNA) where: Base-Base interactions energy: -591.594 where: short stacking energy: -245.067 Base-Backbone interact. energy: -0.022 local terms energy: -264.225549 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -74.644 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -739.719761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.719761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.719761 (E_RNA) where: Base-Base interactions energy: -495.757 where: short stacking energy: -198.985 Base-Backbone interact. energy: -0.601 local terms energy: -243.361227 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -661.875398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.875398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.875398 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -196.686 Base-Backbone interact. energy: 1.152 local terms energy: -221.665051 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -52.687 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -642.623454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.623454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.623454 (E_RNA) where: Base-Base interactions energy: -417.133 where: short stacking energy: -178.748 Base-Backbone interact. energy: -0.012 local terms energy: -225.478798 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -46.018 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -514.218198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.218198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.218198 (E_RNA) where: Base-Base interactions energy: -320.162 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.412 local terms energy: -193.644123 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -263.181376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.181376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.181376 (E_RNA) where: Base-Base interactions energy: -114.401 where: short stacking energy: -65.770 Base-Backbone interact. energy: 1.756 local terms energy: -150.536567 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -19.655 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -217.880382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.880382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.880382 (E_RNA) where: Base-Base interactions energy: -64.848 where: short stacking energy: -51.934 Base-Backbone interact. energy: -0.848 local terms energy: -152.184888 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: 11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -929.164600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.164600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.164600 (E_RNA) where: Base-Base interactions energy: -628.405 where: short stacking energy: -258.548 Base-Backbone interact. energy: -1.556 local terms energy: -299.203383 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -82.195 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -893.321746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.321746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.321746 (E_RNA) where: Base-Base interactions energy: -615.116 where: short stacking energy: -274.863 Base-Backbone interact. energy: -0.516 local terms energy: -277.689279 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -850.418375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.418375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.418375 (E_RNA) where: Base-Base interactions energy: -590.825 where: short stacking energy: -256.548 Base-Backbone interact. energy: 0.913 local terms energy: -260.506285 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -75.281 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -850.040167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.040167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.040167 (E_RNA) where: Base-Base interactions energy: -587.158 where: short stacking energy: -245.272 Base-Backbone interact. energy: 0.651 local terms energy: -263.533376 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -74.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -684.897168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.897168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.897168 (E_RNA) where: Base-Base interactions energy: -461.236 where: short stacking energy: -197.017 Base-Backbone interact. energy: -2.044 local terms energy: -221.616922 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -43.328 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -705.347006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.347006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.347006 (E_RNA) where: Base-Base interactions energy: -472.888 where: short stacking energy: -199.321 Base-Backbone interact. energy: -0.864 local terms energy: -231.595038 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -56.366 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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -637.102338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.102338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.102338 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -170.317 Base-Backbone interact. energy: -1.061 local terms energy: -225.986270 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.012 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -548.240202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.240202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.240202 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.414 local terms energy: -190.944385 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -235.962306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.962306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.962306 (E_RNA) where: Base-Base interactions energy: -71.376 where: short stacking energy: -70.617 Base-Backbone interact. energy: 0.135 local terms energy: -164.721643 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -31.445 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -218.829726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.829726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.829726 (E_RNA) where: Base-Base interactions energy: -85.051 where: short stacking energy: -70.800 Base-Backbone interact. energy: -0.676 local terms energy: -133.102790 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.605 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: 171 Temperature: 0.900000 Total energy: -925.905648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.905648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.905648 (E_RNA) where: Base-Base interactions energy: -647.671 where: short stacking energy: -266.646 Base-Backbone interact. energy: -1.037 local terms energy: -277.197003 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -76.946 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -894.121096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.121096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.121096 (E_RNA) where: Base-Base interactions energy: -609.539 where: short stacking energy: -260.420 Base-Backbone interact. energy: -0.595 local terms energy: -283.986848 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -78.632 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: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -861.810151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.810151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.810151 (E_RNA) where: Base-Base interactions energy: -605.140 where: short stacking energy: -255.348 Base-Backbone interact. energy: 0.516 local terms energy: -257.186338 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -76.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -838.295465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.295465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.295465 (E_RNA) where: Base-Base interactions energy: -597.916 where: short stacking energy: -244.579 Base-Backbone interact. energy: 1.686 local terms energy: -242.065568 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -772.726331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.726331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.726331 (E_RNA) where: Base-Base interactions energy: -525.320 where: short stacking energy: -212.182 Base-Backbone interact. energy: -0.864 local terms energy: -246.542585 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -674.231884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.231884 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -179.900 Base-Backbone interact. energy: -1.020 local terms energy: -235.367213 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -58.338 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -722.193361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.193361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.193361 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -198.855 Base-Backbone interact. energy: -0.630 local terms energy: -248.100742 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -532.470303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.470303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.470303 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.147 local terms energy: -192.078751 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -239.436319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.436319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.436319 (E_RNA) where: Base-Base interactions energy: -101.529 where: short stacking energy: -75.489 Base-Backbone interact. energy: -1.346 local terms energy: -136.561202 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -14.263 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -219.644070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.644070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.644070 (E_RNA) where: Base-Base interactions energy: -72.330 where: short stacking energy: -62.222 Base-Backbone interact. energy: 3.544 local terms energy: -150.858020 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: 3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -891.008615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.008615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.008615 (E_RNA) where: Base-Base interactions energy: -613.613 where: short stacking energy: -257.622 Base-Backbone interact. energy: -0.418 local terms energy: -276.977594 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -77.003 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: 172 Temperature: 0.950000 Total energy: -907.686121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.686121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.686121 (E_RNA) where: Base-Base interactions energy: -648.671 where: short stacking energy: -273.746 Base-Backbone interact. energy: -0.435 local terms energy: -258.580327 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -79.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -857.421483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.421483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.421483 (E_RNA) where: Base-Base interactions energy: -581.670 where: short stacking energy: -241.622 Base-Backbone interact. energy: 1.992 local terms energy: -277.743497 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -77.929 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -862.517483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.517483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.517483 (E_RNA) where: Base-Base interactions energy: -602.437 where: short stacking energy: -242.507 Base-Backbone interact. energy: -0.820 local terms energy: -259.259713 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -75.228 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: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -683.729639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.729639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.729639 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -182.563 Base-Backbone interact. energy: -0.226 local terms energy: -244.342362 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -51.896 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -769.715286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.715286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.715286 (E_RNA) where: Base-Base interactions energy: -517.872 where: short stacking energy: -225.199 Base-Backbone interact. energy: -1.402 local terms energy: -250.441806 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -73.902 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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -708.148559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.148559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.148559 (E_RNA) where: Base-Base interactions energy: -481.653 where: short stacking energy: -191.194 Base-Backbone interact. energy: 5.986 local terms energy: -232.481348 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -59.174 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -557.850820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850820 (E_RNA) where: Base-Base interactions energy: -347.655 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.345 local terms energy: -209.850135 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -223.171894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.171894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.171894 (E_RNA) where: Base-Base interactions energy: -73.287 where: short stacking energy: -72.664 Base-Backbone interact. energy: -0.877 local terms energy: -149.007921 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: 3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -218.942709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.942709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.942709 (E_RNA) where: Base-Base interactions energy: -70.096 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.991 local terms energy: -147.855297 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -908.261171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.261171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.261171 (E_RNA) where: Base-Base interactions energy: -639.395 where: short stacking energy: -256.590 Base-Backbone interact. energy: -0.541 local terms energy: -268.324853 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -79.631 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -920.494596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.494596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.494596 (E_RNA) where: Base-Base interactions energy: -626.875 where: short stacking energy: -251.581 Base-Backbone interact. energy: -0.703 local terms energy: -292.917049 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -78.855 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: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -876.334887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.334887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.334887 (E_RNA) where: Base-Base interactions energy: -602.173 where: short stacking energy: -262.034 Base-Backbone interact. energy: -0.177 local terms energy: -273.984710 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -83.610 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -867.759925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.759925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.759925 (E_RNA) where: Base-Base interactions energy: -597.738 where: short stacking energy: -227.184 Base-Backbone interact. energy: 0.845 local terms energy: -270.867556 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -75.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -700.836926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.836926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.836926 (E_RNA) where: Base-Base interactions energy: -473.598 where: short stacking energy: -198.769 Base-Backbone interact. energy: -1.584 local terms energy: -225.654154 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -52.003 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -761.040319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.040319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.040319 (E_RNA) where: Base-Base interactions energy: -512.557 where: short stacking energy: -202.991 Base-Backbone interact. energy: -0.910 local terms energy: -247.573385 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -698.035637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.035637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.035637 (E_RNA) where: Base-Base interactions energy: -464.628 where: short stacking energy: -182.066 Base-Backbone interact. energy: 0.449 local terms energy: -233.856986 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -57.679 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -516.009479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.009479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.009479 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.810 local terms energy: -202.342264 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -225.489889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.489889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.489889 (E_RNA) where: Base-Base interactions energy: -79.559 where: short stacking energy: -70.754 Base-Backbone interact. energy: -1.353 local terms energy: -144.578372 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: 5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -219.660716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.660716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.660716 (E_RNA) where: Base-Base interactions energy: -65.610 where: short stacking energy: -66.235 Base-Backbone interact. energy: 2.695 local terms energy: -156.745917 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -933.224538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.224538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.224538 (E_RNA) where: Base-Base interactions energy: -642.949 where: short stacking energy: -274.458 Base-Backbone interact. energy: 0.195 local terms energy: -290.470160 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -82.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -874.334395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.334395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.334395 (E_RNA) where: Base-Base interactions energy: -601.614 where: short stacking energy: -255.599 Base-Backbone interact. energy: -0.979 local terms energy: -271.741314 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -862.437064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.437064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.437064 (E_RNA) where: Base-Base interactions energy: -609.824 where: short stacking energy: -251.103 Base-Backbone interact. energy: -0.601 local terms energy: -252.012659 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -850.376321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.376321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.376321 (E_RNA) where: Base-Base interactions energy: -593.875 where: short stacking energy: -245.420 Base-Backbone interact. energy: -0.152 local terms energy: -256.349416 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -81.760 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: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -806.354541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.354541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.354541 (E_RNA) where: Base-Base interactions energy: -565.970 where: short stacking energy: -233.448 Base-Backbone interact. energy: 2.172 local terms energy: -242.556362 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -726.365328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.365328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.365328 (E_RNA) where: Base-Base interactions energy: -502.932 where: short stacking energy: -204.279 Base-Backbone interact. energy: -0.393 local terms energy: -223.039685 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -64.897 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -702.682981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.682981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.682981 (E_RNA) where: Base-Base interactions energy: -465.521 where: short stacking energy: -217.537 Base-Backbone interact. energy: -0.699 local terms energy: -236.463300 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -548.274998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274998 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -156.269 Base-Backbone interact. energy: 1.020 local terms energy: -186.109330 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -240.319766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.319766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.319766 (E_RNA) where: Base-Base interactions energy: -96.751 where: short stacking energy: -71.971 Base-Backbone interact. energy: 2.508 local terms energy: -146.076948 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: 0.972 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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -238.188358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.188358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.188358 (E_RNA) where: Base-Base interactions energy: -88.994 where: short stacking energy: -67.988 Base-Backbone interact. energy: -0.527 local terms energy: -148.667279 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -28.948 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -941.432841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.432841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.432841 (E_RNA) where: Base-Base interactions energy: -646.413 where: short stacking energy: -269.484 Base-Backbone interact. energy: -2.173 local terms energy: -292.847117 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -83.816 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -873.409544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.409544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.409544 (E_RNA) where: Base-Base interactions energy: -595.146 where: short stacking energy: -238.282 Base-Backbone interact. energy: -2.764 local terms energy: -275.499459 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -75.082 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -852.412505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.412505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.412505 (E_RNA) where: Base-Base interactions energy: -589.504 where: short stacking energy: -251.860 Base-Backbone interact. energy: 0.118 local terms energy: -263.026527 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -850.436714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.436714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.436714 (E_RNA) where: Base-Base interactions energy: -592.138 where: short stacking energy: -237.594 Base-Backbone interact. energy: -1.894 local terms energy: -256.404726 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -75.447 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: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -776.784219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.784219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.784219 (E_RNA) where: Base-Base interactions energy: -526.106 where: short stacking energy: -230.197 Base-Backbone interact. energy: -0.567 local terms energy: -250.111394 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -708.078690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.078690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.078690 (E_RNA) where: Base-Base interactions energy: -468.671 where: short stacking energy: -190.692 Base-Backbone interact. energy: -2.231 local terms energy: -237.177333 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -677.553540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.553540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.553540 (E_RNA) where: Base-Base interactions energy: -457.409 where: short stacking energy: -187.946 Base-Backbone interact. energy: -1.231 local terms energy: -218.913826 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -57.835 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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -550.825719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.825719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825719 (E_RNA) where: Base-Base interactions energy: -353.237 where: short stacking energy: -166.491 Base-Backbone interact. energy: 0.889 local terms energy: -198.477948 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.054 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: 175 Temperature: 1.300000 Total energy: -243.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.860197 (E_RNA) where: Base-Base interactions energy: -87.858 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.416 local terms energy: -155.586035 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: 0.538 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -221.685614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.685614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.685614 (E_RNA) where: Base-Base interactions energy: -76.526 where: short stacking energy: -58.074 Base-Backbone interact. energy: 1.025 local terms energy: -146.185190 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: 8.090 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: 176 Temperature: 0.900000 Total energy: -936.702213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.702213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.702213 (E_RNA) where: Base-Base interactions energy: -648.646 where: short stacking energy: -276.592 Base-Backbone interact. energy: -0.777 local terms energy: -287.279331 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -901.206264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.206264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.206264 (E_RNA) where: Base-Base interactions energy: -618.714 where: short stacking energy: -259.571 Base-Backbone interact. energy: -0.947 local terms energy: -281.545300 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -73.567 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -849.575200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.575200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.575200 (E_RNA) where: Base-Base interactions energy: -599.827 where: short stacking energy: -246.425 Base-Backbone interact. energy: 4.752 local terms energy: -254.500236 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -835.177113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.177113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.177113 (E_RNA) where: Base-Base interactions energy: -559.177 where: short stacking energy: -249.341 Base-Backbone interact. energy: -0.140 local terms energy: -275.859884 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -78.048 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -797.151578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.151578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.151578 (E_RNA) where: Base-Base interactions energy: -552.504 where: short stacking energy: -245.373 Base-Backbone interact. energy: -0.249 local terms energy: -244.398559 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -681.827517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.827517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.827517 (E_RNA) where: Base-Base interactions energy: -449.868 where: short stacking energy: -196.305 Base-Backbone interact. energy: -0.510 local terms energy: -231.449639 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -53.124 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -655.955152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.955152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.955152 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -188.377 Base-Backbone interact. energy: -1.751 local terms energy: -229.845146 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -50.072 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -567.699596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699596 (E_RNA) where: Base-Base interactions energy: -356.620 where: short stacking energy: -157.554 Base-Backbone interact. energy: 0.114 local terms energy: -211.194016 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -37.083 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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -238.424650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.424650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.424650 (E_RNA) where: Base-Base interactions energy: -82.897 where: short stacking energy: -62.717 Base-Backbone interact. energy: -0.962 local terms energy: -154.566255 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -220.050699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.050699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.050699 (E_RNA) where: Base-Base interactions energy: -87.537 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.507 local terms energy: -132.006677 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -6.245 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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -930.772496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.772496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.772496 (E_RNA) where: Base-Base interactions energy: -660.545 where: short stacking energy: -259.379 Base-Backbone interact. energy: -1.066 local terms energy: -269.161927 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -897.674357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.674357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.674357 (E_RNA) where: Base-Base interactions energy: -629.197 where: short stacking energy: -253.741 Base-Backbone interact. energy: 1.046 local terms energy: -269.523492 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -74.528 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -846.096932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.096932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.096932 (E_RNA) where: Base-Base interactions energy: -583.290 where: short stacking energy: -237.537 Base-Backbone interact. energy: -0.014 local terms energy: -262.793421 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -67.102 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -848.998273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.998273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.998273 (E_RNA) where: Base-Base interactions energy: -594.941 where: short stacking energy: -258.998 Base-Backbone interact. energy: -0.389 local terms energy: -253.668911 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -795.987312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.987312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.987312 (E_RNA) where: Base-Base interactions energy: -531.302 where: short stacking energy: -231.068 Base-Backbone interact. energy: -0.396 local terms energy: -264.289808 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -72.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -700.083012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.083012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.083012 (E_RNA) where: Base-Base interactions energy: -461.594 where: short stacking energy: -197.974 Base-Backbone interact. energy: -0.493 local terms energy: -237.995466 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -678.910723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.910723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.910723 (E_RNA) where: Base-Base interactions energy: -452.122 where: short stacking energy: -198.831 Base-Backbone interact. energy: -0.699 local terms energy: -226.089582 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -549.475264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.475264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.475264 (E_RNA) where: Base-Base interactions energy: -351.754 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.159 local terms energy: -197.562205 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -253.330278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.330278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.330278 (E_RNA) where: Base-Base interactions energy: -103.857 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.172 local terms energy: -149.301717 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: 3.834 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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -243.216995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.216995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216995 (E_RNA) where: Base-Base interactions energy: -101.507 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.356 local terms energy: -141.354236 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.842 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: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -939.543610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.543610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.543610 (E_RNA) where: Base-Base interactions energy: -653.326 where: short stacking energy: -259.995 Base-Backbone interact. energy: 0.547 local terms energy: -286.764645 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -80.647 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: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -880.395718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.395718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.395718 (E_RNA) where: Base-Base interactions energy: -603.949 where: short stacking energy: -244.495 Base-Backbone interact. energy: 0.512 local terms energy: -276.958071 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -856.668122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.668122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.668122 (E_RNA) where: Base-Base interactions energy: -584.092 where: short stacking energy: -234.568 Base-Backbone interact. energy: 2.884 local terms energy: -275.459773 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -72.481 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: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -828.778177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.778177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.778177 (E_RNA) where: Base-Base interactions energy: -570.862 where: short stacking energy: -239.368 Base-Backbone interact. energy: -0.902 local terms energy: -257.014261 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -761.507563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.507563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.507563 (E_RNA) where: Base-Base interactions energy: -513.873 where: short stacking energy: -215.837 Base-Backbone interact. energy: -1.089 local terms energy: -246.546089 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -725.953961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.953961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.953961 (E_RNA) where: Base-Base interactions energy: -514.812 where: short stacking energy: -228.349 Base-Backbone interact. energy: -0.612 local terms energy: -210.530805 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -64.024 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -695.509999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.509999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.509999 (E_RNA) where: Base-Base interactions energy: -456.614 where: short stacking energy: -195.551 Base-Backbone interact. energy: 0.334 local terms energy: -239.230157 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -539.570840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.570840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.570840 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -152.742 Base-Backbone interact. energy: 0.309 local terms energy: -190.664389 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -35.419 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: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -268.997249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.997249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.997249 (E_RNA) where: Base-Base interactions energy: -135.812 where: short stacking energy: -73.709 Base-Backbone interact. energy: 0.386 local terms energy: -133.571402 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: 5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -210.010222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.010222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010222 (E_RNA) where: Base-Base interactions energy: -69.971 where: short stacking energy: -57.230 Base-Backbone interact. energy: -0.772 local terms energy: -139.267034 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: 0.847 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: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -924.889029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.889029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.889029 (E_RNA) where: Base-Base interactions energy: -642.909 where: short stacking energy: -256.788 Base-Backbone interact. energy: -0.438 local terms energy: -281.542509 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -886.332193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.332193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.332193 (E_RNA) where: Base-Base interactions energy: -615.069 where: short stacking energy: -266.234 Base-Backbone interact. energy: 2.202 local terms energy: -273.464568 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -79.289 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -845.153851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.153851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.153851 (E_RNA) where: Base-Base interactions energy: -586.286 where: short stacking energy: -237.908 Base-Backbone interact. energy: 1.029 local terms energy: -259.896320 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -73.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -804.535330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.535330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.535330 (E_RNA) where: Base-Base interactions energy: -536.850 where: short stacking energy: -243.352 Base-Backbone interact. energy: -0.382 local terms energy: -267.303685 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -66.919 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -810.986275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.986275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.986275 (E_RNA) where: Base-Base interactions energy: -543.893 where: short stacking energy: -232.683 Base-Backbone interact. energy: -0.843 local terms energy: -266.249984 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -715.983601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.983601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.983601 (E_RNA) where: Base-Base interactions energy: -487.591 where: short stacking energy: -190.480 Base-Backbone interact. energy: 1.091 local terms energy: -229.483371 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -717.937176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.937176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.937176 (E_RNA) where: Base-Base interactions energy: -480.643 where: short stacking energy: -210.348 Base-Backbone interact. energy: -0.884 local terms energy: -236.410293 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -68.565 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -533.576977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.576977 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.172 local terms energy: -185.889013 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -221.073926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.073926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.073926 (E_RNA) where: Base-Base interactions energy: -81.102 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.449 local terms energy: -139.523474 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: 6.028 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -216.169498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.169498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.169498 (E_RNA) where: Base-Base interactions energy: -54.444 where: short stacking energy: -44.822 Base-Backbone interact. energy: -0.704 local terms energy: -161.021200 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -6.013 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -921.607592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.607592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.607592 (E_RNA) where: Base-Base interactions energy: -639.052 where: short stacking energy: -260.013 Base-Backbone interact. energy: 2.098 local terms energy: -284.654335 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -81.787 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -882.163422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.163422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.163422 (E_RNA) where: Base-Base interactions energy: -603.564 where: short stacking energy: -257.465 Base-Backbone interact. energy: -0.337 local terms energy: -278.262265 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -77.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -868.802276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.802276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.802276 (E_RNA) where: Base-Base interactions energy: -615.915 where: short stacking energy: -257.945 Base-Backbone interact. energy: -1.660 local terms energy: -251.227515 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -812.892192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.892192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.892192 (E_RNA) where: Base-Base interactions energy: -564.991 where: short stacking energy: -235.424 Base-Backbone interact. energy: -0.515 local terms energy: -247.386993 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -68.533 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: 180 Temperature: 1.100000 Total energy: -809.302136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.302136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.302136 (E_RNA) where: Base-Base interactions energy: -568.236 where: short stacking energy: -232.021 Base-Backbone interact. energy: -0.508 local terms energy: -240.558366 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -70.797 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -726.752828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.752828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.752828 (E_RNA) where: Base-Base interactions energy: -476.987 where: short stacking energy: -200.100 Base-Backbone interact. energy: -0.214 local terms energy: -249.551159 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -713.001615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.001615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.001615 (E_RNA) where: Base-Base interactions energy: -477.111 where: short stacking energy: -210.207 Base-Backbone interact. energy: -2.195 local terms energy: -233.695774 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -64.015 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -550.335380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335380 (E_RNA) where: Base-Base interactions energy: -328.328 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.329 local terms energy: -221.678663 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -237.938413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.938413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.938413 (E_RNA) where: Base-Base interactions energy: -89.271 where: short stacking energy: -69.719 Base-Backbone interact. energy: -1.195 local terms energy: -147.472581 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: 5.690 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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -219.710713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.710713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.710713 (E_RNA) where: Base-Base interactions energy: -68.100 where: short stacking energy: -64.394 Base-Backbone interact. energy: -1.048 local terms energy: -150.562010 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: 0.789 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -932.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.957371 (E_RNA) where: Base-Base interactions energy: -649.543 where: short stacking energy: -276.969 Base-Backbone interact. energy: -0.460 local terms energy: -282.954006 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -84.444 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -887.763772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.763772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.763772 (E_RNA) where: Base-Base interactions energy: -608.986 where: short stacking energy: -249.914 Base-Backbone interact. energy: -1.760 local terms energy: -277.018399 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -76.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -845.269377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.269377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.269377 (E_RNA) where: Base-Base interactions energy: -578.458 where: short stacking energy: -241.027 Base-Backbone interact. energy: 1.509 local terms energy: -268.319820 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -69.898 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -817.651208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.651208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.651208 (E_RNA) where: Base-Base interactions energy: -565.104 where: short stacking energy: -234.359 Base-Backbone interact. energy: -0.722 local terms energy: -251.824755 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -784.704286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.704286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.704286 (E_RNA) where: Base-Base interactions energy: -539.599 where: short stacking energy: -217.979 Base-Backbone interact. energy: -0.364 local terms energy: -244.740517 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -732.728171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.728171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.728171 (E_RNA) where: Base-Base interactions energy: -481.503 where: short stacking energy: -222.721 Base-Backbone interact. energy: -0.476 local terms energy: -250.748674 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -669.369044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.369044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.369044 (E_RNA) where: Base-Base interactions energy: -454.959 where: short stacking energy: -185.605 Base-Backbone interact. energy: 0.647 local terms energy: -215.057149 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -510.370969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.370969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.370969 (E_RNA) where: Base-Base interactions energy: -309.624 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.375 local terms energy: -200.372000 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -40.984 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -263.050975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.050975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.050975 (E_RNA) where: Base-Base interactions energy: -100.380 where: short stacking energy: -80.729 Base-Backbone interact. energy: -0.822 local terms energy: -161.848522 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -212.145231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.145231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.145231 (E_RNA) where: Base-Base interactions energy: -58.627 where: short stacking energy: -47.618 Base-Backbone interact. energy: -0.050 local terms energy: -153.467918 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -28.120 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -928.644610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.644610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.644610 (E_RNA) where: Base-Base interactions energy: -659.612 where: short stacking energy: -276.563 Base-Backbone interact. energy: 0.126 local terms energy: -269.158408 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -83.556 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -892.753792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.753792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.753792 (E_RNA) where: Base-Base interactions energy: -610.663 where: short stacking energy: -259.032 Base-Backbone interact. energy: 2.194 local terms energy: -284.285477 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -75.059 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -876.125103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.125103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.125103 (E_RNA) where: Base-Base interactions energy: -620.446 where: short stacking energy: -253.810 Base-Backbone interact. energy: 1.244 local terms energy: -256.923024 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -75.256 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -826.079950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.079950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.079950 (E_RNA) where: Base-Base interactions energy: -571.316 where: short stacking energy: -246.911 Base-Backbone interact. energy: 1.409 local terms energy: -256.172954 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -80.390 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -805.641318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.641318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.641318 (E_RNA) where: Base-Base interactions energy: -554.405 where: short stacking energy: -220.908 Base-Backbone interact. energy: -1.682 local terms energy: -249.554284 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -63.558 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -697.585908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.585908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.585908 (E_RNA) where: Base-Base interactions energy: -461.382 where: short stacking energy: -188.519 Base-Backbone interact. energy: -1.721 local terms energy: -234.483180 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -665.150225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.150225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.150225 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -188.736 Base-Backbone interact. energy: 4.166 local terms energy: -220.359021 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -53.079 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -490.730180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.730180 (E_RNA) where: Base-Base interactions energy: -292.933 where: short stacking energy: -137.082 Base-Backbone interact. energy: -1.929 local terms energy: -195.868184 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -248.482749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.482749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.482749 (E_RNA) where: Base-Base interactions energy: -98.281 where: short stacking energy: -82.607 Base-Backbone interact. energy: 2.931 local terms energy: -153.132604 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -237.075890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.075890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.075890 (E_RNA) where: Base-Base interactions energy: -90.762 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.915 local terms energy: -145.399414 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: 12.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -931.408692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.408692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.408692 (E_RNA) where: Base-Base interactions energy: -646.137 where: short stacking energy: -273.726 Base-Backbone interact. energy: -2.260 local terms energy: -283.011510 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -895.059355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.059355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.059355 (E_RNA) where: Base-Base interactions energy: -625.467 where: short stacking energy: -251.558 Base-Backbone interact. energy: 0.793 local terms energy: -270.385475 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -74.387 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -873.873726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.873726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.873726 (E_RNA) where: Base-Base interactions energy: -606.521 where: short stacking energy: -249.012 Base-Backbone interact. energy: -0.672 local terms energy: -266.680991 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -70.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -839.747935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.747935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.747935 (E_RNA) where: Base-Base interactions energy: -571.728 where: short stacking energy: -248.414 Base-Backbone interact. energy: -0.785 local terms energy: -267.234959 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -77.288 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: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -788.967473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.967473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.967473 (E_RNA) where: Base-Base interactions energy: -538.148 where: short stacking energy: -226.627 Base-Backbone interact. energy: 0.022 local terms energy: -250.840794 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -663.849566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.849566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.849566 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -197.380 Base-Backbone interact. energy: -0.346 local terms energy: -235.248387 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -702.823956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.823956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.823956 (E_RNA) where: Base-Base interactions energy: -456.894 where: short stacking energy: -189.030 Base-Backbone interact. energy: -0.365 local terms energy: -245.564272 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -54.839 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: 183 Temperature: 1.250000 Total energy: -520.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623900 (E_RNA) where: Base-Base interactions energy: -336.669 where: short stacking energy: -148.174 Base-Backbone interact. energy: 1.799 local terms energy: -185.754169 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -247.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.731119 (E_RNA) where: Base-Base interactions energy: -103.221 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.560 local terms energy: -143.950737 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -233.580777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.580777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.580777 (E_RNA) where: Base-Base interactions energy: -74.130 where: short stacking energy: -67.541 Base-Backbone interact. energy: 0.431 local terms energy: -159.880835 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -15.832 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: 184 Temperature: 0.900000 Total energy: -934.294671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.294671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.294671 (E_RNA) where: Base-Base interactions energy: -657.428 where: short stacking energy: -269.666 Base-Backbone interact. energy: -1.040 local terms energy: -275.826536 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -82.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -898.434406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.434406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.434406 (E_RNA) where: Base-Base interactions energy: -619.310 where: short stacking energy: -264.728 Base-Backbone interact. energy: -0.156 local terms energy: -278.969095 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -83.059 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -869.599970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.599970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.599970 (E_RNA) where: Base-Base interactions energy: -584.503 where: short stacking energy: -248.038 Base-Backbone interact. energy: -0.893 local terms energy: -284.204196 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -77.201 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -838.324591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.324591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.324591 (E_RNA) where: Base-Base interactions energy: -565.879 where: short stacking energy: -237.397 Base-Backbone interact. energy: -0.309 local terms energy: -272.136637 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -69.680 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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -810.301118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.301118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.301118 (E_RNA) where: Base-Base interactions energy: -548.567 where: short stacking energy: -232.512 Base-Backbone interact. energy: -0.618 local terms energy: -261.115641 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -71.865 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -651.259369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.259369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.259369 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -199.517 Base-Backbone interact. energy: -1.003 local terms energy: -214.834612 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -55.650 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -692.056816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.056816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.056816 (E_RNA) where: Base-Base interactions energy: -457.116 where: short stacking energy: -210.823 Base-Backbone interact. energy: -0.334 local terms energy: -234.606605 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -60.180 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: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -488.635512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.635512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.635512 (E_RNA) where: Base-Base interactions energy: -296.647 where: short stacking energy: -136.147 Base-Backbone interact. energy: -1.340 local terms energy: -190.648389 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -231.890985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.890985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.890985 (E_RNA) where: Base-Base interactions energy: -79.560 where: short stacking energy: -74.018 Base-Backbone interact. energy: 0.234 local terms energy: -152.565518 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -222.221461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.221461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.221461 (E_RNA) where: Base-Base interactions energy: -79.183 where: short stacking energy: -52.177 Base-Backbone interact. energy: -0.360 local terms energy: -142.678628 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: 7.479 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -935.318644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.318644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.318644 (E_RNA) where: Base-Base interactions energy: -642.634 where: short stacking energy: -258.025 Base-Backbone interact. energy: -2.200 local terms energy: -290.484216 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -79.948 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -882.441419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.441419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.441419 (E_RNA) where: Base-Base interactions energy: -607.870 where: short stacking energy: -246.084 Base-Backbone interact. energy: 0.572 local terms energy: -275.142640 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -73.467 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -869.097928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.097928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.097928 (E_RNA) where: Base-Base interactions energy: -607.685 where: short stacking energy: -244.044 Base-Backbone interact. energy: -0.575 local terms energy: -260.838620 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -807.967878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.967878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.967878 (E_RNA) where: Base-Base interactions energy: -556.782 where: short stacking energy: -231.213 Base-Backbone interact. energy: -0.521 local terms energy: -250.664837 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -70.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -827.306512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.306512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.306512 (E_RNA) where: Base-Base interactions energy: -580.951 where: short stacking energy: -247.848 Base-Backbone interact. energy: -0.364 local terms energy: -245.991870 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -744.447879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.447879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.447879 (E_RNA) where: Base-Base interactions energy: -495.342 where: short stacking energy: -202.262 Base-Backbone interact. energy: 0.626 local terms energy: -249.731797 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -656.108849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.108849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.108849 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -188.187 Base-Backbone interact. energy: -0.324 local terms energy: -221.331903 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -525.098020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.098020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098020 (E_RNA) where: Base-Base interactions energy: -326.929 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.920 local terms energy: -197.249322 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -27.956 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -238.235852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235852 (E_RNA) where: Base-Base interactions energy: -94.431 where: short stacking energy: -77.100 Base-Backbone interact. energy: 0.307 local terms energy: -144.112387 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: 7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -212.727691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.727691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.727691 (E_RNA) where: Base-Base interactions energy: -77.302 where: short stacking energy: -64.382 Base-Backbone interact. energy: 5.524 local terms energy: -140.950111 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: 4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -937.316733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.316733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.316733 (E_RNA) where: Base-Base interactions energy: -660.299 where: short stacking energy: -281.042 Base-Backbone interact. energy: -0.922 local terms energy: -276.096171 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -83.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -924.390522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.390522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.390522 (E_RNA) where: Base-Base interactions energy: -630.029 where: short stacking energy: -264.243 Base-Backbone interact. energy: -2.302 local terms energy: -292.059353 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -87.238 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -872.036690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.036690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.036690 (E_RNA) where: Base-Base interactions energy: -603.712 where: short stacking energy: -245.135 Base-Backbone interact. energy: -0.430 local terms energy: -267.894530 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -74.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -807.820299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.820299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.820299 (E_RNA) where: Base-Base interactions energy: -548.618 where: short stacking energy: -224.540 Base-Backbone interact. energy: -0.908 local terms energy: -258.293848 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -795.269385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.269385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.269385 (E_RNA) where: Base-Base interactions energy: -548.430 where: short stacking energy: -226.511 Base-Backbone interact. energy: -1.178 local terms energy: -245.661314 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -73.270 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -688.785738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.785738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.785738 (E_RNA) where: Base-Base interactions energy: -454.224 where: short stacking energy: -188.660 Base-Backbone interact. energy: -0.754 local terms energy: -233.808391 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -684.583326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.583326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.583326 (E_RNA) where: Base-Base interactions energy: -451.239 where: short stacking energy: -194.808 Base-Backbone interact. energy: -0.322 local terms energy: -233.021954 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -54.017 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -570.492781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492781 (E_RNA) where: Base-Base interactions energy: -366.523 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.539 local terms energy: -203.431045 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -42.085 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -221.737390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.737390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.737390 (E_RNA) where: Base-Base interactions energy: -68.831 where: short stacking energy: -54.382 Base-Backbone interact. energy: 3.334 local terms energy: -156.240510 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: 8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -234.891487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.891487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.891487 (E_RNA) where: Base-Base interactions energy: -79.851 where: short stacking energy: -75.992 Base-Backbone interact. energy: 1.742 local terms energy: -156.783072 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -927.413860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.413860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.413860 (E_RNA) where: Base-Base interactions energy: -636.836 where: short stacking energy: -268.702 Base-Backbone interact. energy: -1.422 local terms energy: -289.156418 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -79.966 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: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -918.071583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.071583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.071583 (E_RNA) where: Base-Base interactions energy: -630.346 where: short stacking energy: -270.245 Base-Backbone interact. energy: 0.255 local terms energy: -287.980981 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -83.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -870.868896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.868896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.868896 (E_RNA) where: Base-Base interactions energy: -603.491 where: short stacking energy: -249.516 Base-Backbone interact. energy: -0.626 local terms energy: -266.751705 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -78.668 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -824.608007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.608007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.608007 (E_RNA) where: Base-Base interactions energy: -570.814 where: short stacking energy: -236.391 Base-Backbone interact. energy: -0.331 local terms energy: -253.463256 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -824.475977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.475977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.475977 (E_RNA) where: Base-Base interactions energy: -568.471 where: short stacking energy: -240.267 Base-Backbone interact. energy: -1.307 local terms energy: -254.698393 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -74.794 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -716.685905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.685905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.685905 (E_RNA) where: Base-Base interactions energy: -489.543 where: short stacking energy: -189.666 Base-Backbone interact. energy: -2.246 local terms energy: -224.897133 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -665.363334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.363334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.363334 (E_RNA) where: Base-Base interactions energy: -458.552 where: short stacking energy: -191.024 Base-Backbone interact. energy: 5.437 local terms energy: -212.248368 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -56.851 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -585.551264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.551264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551264 (E_RNA) where: Base-Base interactions energy: -381.740 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.855 local terms energy: -202.956073 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -217.442382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.442382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.442382 (E_RNA) where: Base-Base interactions energy: -79.159 where: short stacking energy: -72.092 Base-Backbone interact. energy: -1.398 local terms energy: -136.885219 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: 1.588 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: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -233.431326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.431326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.431326 (E_RNA) where: Base-Base interactions energy: -92.704 where: short stacking energy: -70.677 Base-Backbone interact. energy: -1.202 local terms energy: -139.525398 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.780 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: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -921.855724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.855724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.855724 (E_RNA) where: Base-Base interactions energy: -636.579 where: short stacking energy: -272.530 Base-Backbone interact. energy: 2.358 local terms energy: -287.635443 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -83.130 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -911.316605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.316605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.316605 (E_RNA) where: Base-Base interactions energy: -626.520 where: short stacking energy: -245.960 Base-Backbone interact. energy: -1.138 local terms energy: -283.658528 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -77.907 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -894.733439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.733439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.733439 (E_RNA) where: Base-Base interactions energy: -625.819 where: short stacking energy: -257.772 Base-Backbone interact. energy: 2.562 local terms energy: -271.476200 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -82.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -831.878123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.878123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.878123 (E_RNA) where: Base-Base interactions energy: -563.633 where: short stacking energy: -243.797 Base-Backbone interact. energy: -0.573 local terms energy: -267.672266 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -78.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -863.424751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.424751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.424751 (E_RNA) where: Base-Base interactions energy: -602.886 where: short stacking energy: -248.274 Base-Backbone interact. energy: 0.379 local terms energy: -260.918204 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -693.825891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.825891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.825891 (E_RNA) where: Base-Base interactions energy: -471.483 where: short stacking energy: -195.318 Base-Backbone interact. energy: 0.363 local terms energy: -222.705448 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -687.664378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.664378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.664378 (E_RNA) where: Base-Base interactions energy: -459.613 where: short stacking energy: -201.683 Base-Backbone interact. energy: 0.996 local terms energy: -229.046494 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -67.339 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: 188 Temperature: 1.250000 Total energy: -564.219658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.219658 (E_RNA) where: Base-Base interactions energy: -356.351 where: short stacking energy: -163.192 Base-Backbone interact. energy: -1.822 local terms energy: -206.047124 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -267.888738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.888738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.888738 (E_RNA) where: Base-Base interactions energy: -90.336 where: short stacking energy: -67.476 Base-Backbone interact. energy: 0.195 local terms energy: -177.748381 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -216.874197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.874197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.874197 (E_RNA) where: Base-Base interactions energy: -68.093 where: short stacking energy: -54.269 Base-Backbone interact. energy: 0.632 local terms energy: -149.413170 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -932.101023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.101023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.101023 (E_RNA) where: Base-Base interactions energy: -647.435 where: short stacking energy: -269.948 Base-Backbone interact. energy: -1.154 local terms energy: -283.512465 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -85.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -917.582930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.582930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.582930 (E_RNA) where: Base-Base interactions energy: -634.167 where: short stacking energy: -266.004 Base-Backbone interact. energy: 0.529 local terms energy: -283.944435 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -77.368 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -844.596636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.596636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.596636 (E_RNA) where: Base-Base interactions energy: -594.151 where: short stacking energy: -252.682 Base-Backbone interact. energy: -0.456 local terms energy: -249.989705 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -79.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -879.165909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.165909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.165909 (E_RNA) where: Base-Base interactions energy: -613.912 where: short stacking energy: -264.274 Base-Backbone interact. energy: -0.340 local terms energy: -264.914213 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -81.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -788.195927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.195927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.195927 (E_RNA) where: Base-Base interactions energy: -544.118 where: short stacking energy: -228.304 Base-Backbone interact. energy: -0.507 local terms energy: -243.570483 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -71.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -699.604964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.604964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.604964 (E_RNA) where: Base-Base interactions energy: -472.869 where: short stacking energy: -208.612 Base-Backbone interact. energy: 0.380 local terms energy: -227.115922 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -714.266885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.266885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.266885 (E_RNA) where: Base-Base interactions energy: -489.540 where: short stacking energy: -209.662 Base-Backbone interact. energy: -0.564 local terms energy: -224.162016 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -57.066 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -526.359078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.359078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.359078 (E_RNA) where: Base-Base interactions energy: -332.953 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.249 local terms energy: -193.156407 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -248.766028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.766028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.766028 (E_RNA) where: Base-Base interactions energy: -78.126 where: short stacking energy: -73.128 Base-Backbone interact. energy: 0.982 local terms energy: -171.622170 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -213.836434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.836434 (E_RNA) where: Base-Base interactions energy: -79.464 where: short stacking energy: -75.054 Base-Backbone interact. energy: 0.500 local terms energy: -134.872296 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -3.012 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -927.866319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.866319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.866319 (E_RNA) where: Base-Base interactions energy: -654.007 where: short stacking energy: -244.579 Base-Backbone interact. energy: -1.185 local terms energy: -272.675108 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -74.028 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -909.474439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.474439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.474439 (E_RNA) where: Base-Base interactions energy: -633.334 where: short stacking energy: -265.848 Base-Backbone interact. energy: -0.656 local terms energy: -275.483650 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -80.884 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: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -875.614083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.614083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.614083 (E_RNA) where: Base-Base interactions energy: -594.865 where: short stacking energy: -247.353 Base-Backbone interact. energy: -0.541 local terms energy: -280.208237 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -78.444 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -821.687729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.687729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.687729 (E_RNA) where: Base-Base interactions energy: -558.558 where: short stacking energy: -244.624 Base-Backbone interact. energy: -1.086 local terms energy: -262.043884 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -69.096 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -776.498565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.498565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.498565 (E_RNA) where: Base-Base interactions energy: -540.042 where: short stacking energy: -228.990 Base-Backbone interact. energy: -0.164 local terms energy: -236.292716 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -734.398615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.398615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.398615 (E_RNA) where: Base-Base interactions energy: -489.464 where: short stacking energy: -226.937 Base-Backbone interact. energy: -0.814 local terms energy: -244.120676 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -707.804791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.804791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.804791 (E_RNA) where: Base-Base interactions energy: -492.176 where: short stacking energy: -186.513 Base-Backbone interact. energy: 0.441 local terms energy: -216.069935 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -537.496805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496805 (E_RNA) where: Base-Base interactions energy: -344.519 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.574 local terms energy: -192.403667 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -254.928869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.928869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.928869 (E_RNA) where: Base-Base interactions energy: -113.271 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.648 local terms energy: -141.010215 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -2.781 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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -219.167201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.167201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167201 (E_RNA) where: Base-Base interactions energy: -83.962 where: short stacking energy: -66.456 Base-Backbone interact. energy: -0.664 local terms energy: -134.541300 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: 18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -936.232040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.232040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.232040 (E_RNA) where: Base-Base interactions energy: -662.101 where: short stacking energy: -254.803 Base-Backbone interact. energy: -1.389 local terms energy: -272.741873 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -77.468 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -903.737647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.737647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.737647 (E_RNA) where: Base-Base interactions energy: -644.113 where: short stacking energy: -260.194 Base-Backbone interact. energy: 1.798 local terms energy: -261.422629 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -65.850 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -889.451924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.451924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.451924 (E_RNA) where: Base-Base interactions energy: -616.350 where: short stacking energy: -262.542 Base-Backbone interact. energy: 0.462 local terms energy: -273.564040 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -80.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -828.496798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.496798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.496798 (E_RNA) where: Base-Base interactions energy: -564.285 where: short stacking energy: -233.843 Base-Backbone interact. energy: 1.791 local terms energy: -266.002720 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -71.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -800.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.372189 (E_RNA) where: Base-Base interactions energy: -566.293 where: short stacking energy: -221.537 Base-Backbone interact. energy: -0.280 local terms energy: -233.798907 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -70.240 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -754.797296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.797296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.797296 (E_RNA) where: Base-Base interactions energy: -541.427 where: short stacking energy: -213.617 Base-Backbone interact. energy: 0.349 local terms energy: -213.719709 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -703.059676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.059676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.059676 (E_RNA) where: Base-Base interactions energy: -456.387 where: short stacking energy: -207.184 Base-Backbone interact. energy: -0.501 local terms energy: -246.172392 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -64.390 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -518.897310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.897310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.897310 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.999 local terms energy: -204.236914 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -31.744 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -278.768283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.768283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.768283 (E_RNA) where: Base-Base interactions energy: -113.793 where: short stacking energy: -76.830 Base-Backbone interact. energy: 1.670 local terms energy: -166.645785 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -213.362588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.362588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.362588 (E_RNA) where: Base-Base interactions energy: -73.247 where: short stacking energy: -69.003 Base-Backbone interact. energy: -0.194 local terms energy: -139.921811 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -6.029 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -927.233194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.233194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.233194 (E_RNA) where: Base-Base interactions energy: -644.790 where: short stacking energy: -267.242 Base-Backbone interact. energy: -0.279 local terms energy: -282.164494 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -79.599 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -920.989647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.989647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.989647 (E_RNA) where: Base-Base interactions energy: -644.791 where: short stacking energy: -238.139 Base-Backbone interact. energy: 0.503 local terms energy: -276.701440 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -73.839 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -882.356840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.356840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.356840 (E_RNA) where: Base-Base interactions energy: -601.542 where: short stacking energy: -255.104 Base-Backbone interact. energy: -1.900 local terms energy: -278.915015 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -77.813 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -812.940386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.940386 (E_RNA) where: Base-Base interactions energy: -566.361 where: short stacking energy: -244.766 Base-Backbone interact. energy: -0.051 local terms energy: -246.528319 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -84.118 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -782.556573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.556573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.556573 (E_RNA) where: Base-Base interactions energy: -531.143 where: short stacking energy: -212.794 Base-Backbone interact. energy: -0.264 local terms energy: -251.149253 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -71.235 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: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -759.783659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.783659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.783659 (E_RNA) where: Base-Base interactions energy: -527.564 where: short stacking energy: -224.170 Base-Backbone interact. energy: -0.613 local terms energy: -231.606404 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -65.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -733.424002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.424002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.424002 (E_RNA) where: Base-Base interactions energy: -478.277 where: short stacking energy: -215.467 Base-Backbone interact. energy: 1.422 local terms energy: -256.569548 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -71.537 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -520.219235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.219235 (E_RNA) where: Base-Base interactions energy: -318.246 where: short stacking energy: -152.258 Base-Backbone interact. energy: 1.283 local terms energy: -203.256238 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -230.113399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.113399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.113399 (E_RNA) where: Base-Base interactions energy: -92.603 where: short stacking energy: -88.087 Base-Backbone interact. energy: -1.152 local terms energy: -136.358517 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -4.169 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -221.640525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.640525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.640525 (E_RNA) where: Base-Base interactions energy: -67.806 where: short stacking energy: -59.023 Base-Backbone interact. energy: 1.247 local terms energy: -155.081464 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -27.776 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: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -935.262648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.262648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.262648 (E_RNA) where: Base-Base interactions energy: -648.417 where: short stacking energy: -277.282 Base-Backbone interact. energy: -0.409 local terms energy: -286.436560 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -83.701 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -896.219281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.219281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.219281 (E_RNA) where: Base-Base interactions energy: -613.350 where: short stacking energy: -253.631 Base-Backbone interact. energy: -1.000 local terms energy: -281.869654 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -86.201 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -890.931155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.931155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.931155 (E_RNA) where: Base-Base interactions energy: -628.818 where: short stacking energy: -250.227 Base-Backbone interact. energy: 1.069 local terms energy: -263.182174 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -845.464295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.464295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.464295 (E_RNA) where: Base-Base interactions energy: -571.075 where: short stacking energy: -249.247 Base-Backbone interact. energy: -0.109 local terms energy: -274.280791 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -76.144 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -786.132153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.132153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.132153 (E_RNA) where: Base-Base interactions energy: -543.442 where: short stacking energy: -220.793 Base-Backbone interact. energy: -0.118 local terms energy: -242.572693 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -72.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -786.960223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.960223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.960223 (E_RNA) where: Base-Base interactions energy: -531.281 where: short stacking energy: -226.855 Base-Backbone interact. energy: 1.520 local terms energy: -257.199576 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -73.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -710.748157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.748157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.748157 (E_RNA) where: Base-Base interactions energy: -472.303 where: short stacking energy: -216.087 Base-Backbone interact. energy: -1.062 local terms energy: -237.383165 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -66.948 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -484.040449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.040449 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -123.047 Base-Backbone interact. energy: 1.446 local terms energy: -186.859433 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -261.252992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.252992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.252992 (E_RNA) where: Base-Base interactions energy: -101.156 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.925 local terms energy: -159.171704 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -20.980 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -222.478139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.478139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.478139 (E_RNA) where: Base-Base interactions energy: -92.958 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.939 local terms energy: -128.581058 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -907.242453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.242453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.242453 (E_RNA) where: Base-Base interactions energy: -634.304 where: short stacking energy: -246.902 Base-Backbone interact. energy: -1.916 local terms energy: -271.022524 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -915.767360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.767360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.767360 (E_RNA) where: Base-Base interactions energy: -627.721 where: short stacking energy: -257.778 Base-Backbone interact. energy: -0.990 local terms energy: -287.056869 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -897.238627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.238627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.238627 (E_RNA) where: Base-Base interactions energy: -620.575 where: short stacking energy: -250.609 Base-Backbone interact. energy: -0.963 local terms energy: -275.700177 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -74.497 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -834.112431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.112431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.112431 (E_RNA) where: Base-Base interactions energy: -587.060 where: short stacking energy: -239.581 Base-Backbone interact. energy: -0.386 local terms energy: -246.665922 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -73.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -810.554461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.554461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.554461 (E_RNA) where: Base-Base interactions energy: -543.686 where: short stacking energy: -232.980 Base-Backbone interact. energy: -0.186 local terms energy: -266.681539 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -785.967508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.967508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.967508 (E_RNA) where: Base-Base interactions energy: -524.301 where: short stacking energy: -216.086 Base-Backbone interact. energy: -0.489 local terms energy: -261.177139 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -71.338 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: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -663.149769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.149769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.149769 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -186.271 Base-Backbone interact. energy: 1.992 local terms energy: -221.429763 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -524.509670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.509670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.509670 (E_RNA) where: Base-Base interactions energy: -325.952 where: short stacking energy: -140.924 Base-Backbone interact. energy: -1.242 local terms energy: -197.315272 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -30.106 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: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -326.413595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.413595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.413595 (E_RNA) where: Base-Base interactions energy: -170.702 where: short stacking energy: -84.701 Base-Backbone interact. energy: 5.270 local terms energy: -160.981763 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -34.923 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: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -214.249303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.249303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.249303 (E_RNA) where: Base-Base interactions energy: -84.820 where: short stacking energy: -70.919 Base-Backbone interact. energy: -0.607 local terms energy: -128.823096 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: 9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -894.076769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.076769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.076769 (E_RNA) where: Base-Base interactions energy: -603.798 where: short stacking energy: -246.142 Base-Backbone interact. energy: -0.420 local terms energy: -289.858904 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -76.439 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -916.191343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.191343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.191343 (E_RNA) where: Base-Base interactions energy: -637.875 where: short stacking energy: -268.925 Base-Backbone interact. energy: -0.839 local terms energy: -277.477540 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -80.088 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -902.203801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.203801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.203801 (E_RNA) where: Base-Base interactions energy: -639.837 where: short stacking energy: -259.574 Base-Backbone interact. energy: -0.329 local terms energy: -262.037361 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -78.785 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -841.889242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.889242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.889242 (E_RNA) where: Base-Base interactions energy: -583.949 where: short stacking energy: -243.213 Base-Backbone interact. energy: -0.645 local terms energy: -257.294841 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -71.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -809.512126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.512126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.512126 (E_RNA) where: Base-Base interactions energy: -541.656 where: short stacking energy: -236.686 Base-Backbone interact. energy: -0.032 local terms energy: -267.824324 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -76.989 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -783.591454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.591454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.591454 (E_RNA) where: Base-Base interactions energy: -530.710 where: short stacking energy: -215.687 Base-Backbone interact. energy: -1.943 local terms energy: -250.938665 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -696.390776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.390776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.390776 (E_RNA) where: Base-Base interactions energy: -468.818 where: short stacking energy: -199.318 Base-Backbone interact. energy: -0.509 local terms energy: -227.064201 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -561.024802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024802 (E_RNA) where: Base-Base interactions energy: -346.034 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.074 local terms energy: -214.916905 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -37.855 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -331.147362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.147362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.147362 (E_RNA) where: Base-Base interactions energy: -158.133 where: short stacking energy: -83.577 Base-Backbone interact. energy: -0.205 local terms energy: -172.808684 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -33.590 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -213.900537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.900537 (E_RNA) where: Base-Base interactions energy: -74.995 where: short stacking energy: -60.973 Base-Backbone interact. energy: 0.136 local terms energy: -139.041980 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -28.067 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -928.753476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.753476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.753476 (E_RNA) where: Base-Base interactions energy: -638.220 where: short stacking energy: -266.454 Base-Backbone interact. energy: -0.617 local terms energy: -289.916992 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -78.984 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -904.445728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.445728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.445728 (E_RNA) where: Base-Base interactions energy: -643.508 where: short stacking energy: -254.675 Base-Backbone interact. energy: -1.460 local terms energy: -259.477587 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -82.328 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -899.721440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.721440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.721440 (E_RNA) where: Base-Base interactions energy: -620.167 where: short stacking energy: -261.806 Base-Backbone interact. energy: -0.004 local terms energy: -279.550392 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -75.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -828.511539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.511539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.511539 (E_RNA) where: Base-Base interactions energy: -559.188 where: short stacking energy: -228.503 Base-Backbone interact. energy: 0.095 local terms energy: -269.418078 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -788.455145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.455145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.455145 (E_RNA) where: Base-Base interactions energy: -531.753 where: short stacking energy: -223.729 Base-Backbone interact. energy: 0.571 local terms energy: -257.273778 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -791.714533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.714533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.714533 (E_RNA) where: Base-Base interactions energy: -538.563 where: short stacking energy: -224.125 Base-Backbone interact. energy: -0.597 local terms energy: -252.554908 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -716.995720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.995720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.995720 (E_RNA) where: Base-Base interactions energy: -488.133 where: short stacking energy: -217.640 Base-Backbone interact. energy: -0.415 local terms energy: -228.448126 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -585.572461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572461 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -174.476 Base-Backbone interact. energy: 0.815 local terms energy: -210.392291 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -40.817 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: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -379.617022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.617022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.617022 (E_RNA) where: Base-Base interactions energy: -207.392 where: short stacking energy: -99.956 Base-Backbone interact. energy: -1.225 local terms energy: -170.999807 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -29.758 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -229.727412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.727412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.727412 (E_RNA) where: Base-Base interactions energy: -83.007 where: short stacking energy: -64.690 Base-Backbone interact. energy: 1.640 local terms energy: -148.360321 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -19.602 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -937.585314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.585314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.585314 (E_RNA) where: Base-Base interactions energy: -659.966 where: short stacking energy: -270.303 Base-Backbone interact. energy: -0.813 local terms energy: -276.805871 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -79.930 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -897.864833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.864833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.864833 (E_RNA) where: Base-Base interactions energy: -631.595 where: short stacking energy: -263.765 Base-Backbone interact. energy: -0.877 local terms energy: -265.393246 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -78.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -891.760566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.760566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.760566 (E_RNA) where: Base-Base interactions energy: -612.861 where: short stacking energy: -250.679 Base-Backbone interact. energy: -1.684 local terms energy: -277.215303 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -75.178 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -846.735816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.735816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.735816 (E_RNA) where: Base-Base interactions energy: -573.837 where: short stacking energy: -214.218 Base-Backbone interact. energy: -0.241 local terms energy: -272.658336 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -76.460 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -797.618523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.618523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.618523 (E_RNA) where: Base-Base interactions energy: -525.930 where: short stacking energy: -224.782 Base-Backbone interact. energy: -0.614 local terms energy: -271.074722 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -74.343 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: 197 Temperature: 1.150000 Total energy: -784.276618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.276618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.276618 (E_RNA) where: Base-Base interactions energy: -531.187 where: short stacking energy: -225.765 Base-Backbone interact. energy: -0.996 local terms energy: -252.094285 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -67.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -709.993616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.993616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.993616 (E_RNA) where: Base-Base interactions energy: -487.340 where: short stacking energy: -220.125 Base-Backbone interact. energy: 0.754 local terms energy: -223.407881 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -60.491 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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -530.366664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366664 (E_RNA) where: Base-Base interactions energy: -332.612 where: short stacking energy: -158.100 Base-Backbone interact. energy: 0.167 local terms energy: -197.921626 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -47.121 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -375.468352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.468352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.468352 (E_RNA) where: Base-Base interactions energy: -212.498 where: short stacking energy: -108.249 Base-Backbone interact. energy: 0.390 local terms energy: -163.360516 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -229.702080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.702080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.702080 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -82.329 Base-Backbone interact. energy: 1.712 local terms energy: -144.063843 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: 3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -916.438578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.438578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.438578 (E_RNA) where: Base-Base interactions energy: -638.696 where: short stacking energy: -266.105 Base-Backbone interact. energy: -1.248 local terms energy: -276.494418 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -79.471 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -899.841477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.841477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.841477 (E_RNA) where: Base-Base interactions energy: -628.014 where: short stacking energy: -262.544 Base-Backbone interact. energy: 0.096 local terms energy: -271.923598 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -891.897356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.897356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.897356 (E_RNA) where: Base-Base interactions energy: -635.431 where: short stacking energy: -269.015 Base-Backbone interact. energy: -1.340 local terms energy: -255.126690 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -833.792504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.792504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.792504 (E_RNA) where: Base-Base interactions energy: -562.926 where: short stacking energy: -240.357 Base-Backbone interact. energy: -1.888 local terms energy: -268.978299 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -77.250 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -814.614405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.614405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.614405 (E_RNA) where: Base-Base interactions energy: -545.162 where: short stacking energy: -239.695 Base-Backbone interact. energy: -1.548 local terms energy: -267.905033 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -73.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -759.852218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.852218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.852218 (E_RNA) where: Base-Base interactions energy: -535.023 where: short stacking energy: -228.570 Base-Backbone interact. energy: 1.419 local terms energy: -226.248093 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -69.812 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -690.943017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.943017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.943017 (E_RNA) where: Base-Base interactions energy: -458.024 where: short stacking energy: -205.016 Base-Backbone interact. energy: -2.338 local terms energy: -230.580933 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -570.790040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.790040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.790040 (E_RNA) where: Base-Base interactions energy: -357.280 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.334 local terms energy: -213.176391 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -359.508846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508846 (E_RNA) where: Base-Base interactions energy: -207.143 where: short stacking energy: -92.295 Base-Backbone interact. energy: 2.313 local terms energy: -154.679190 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -215.109785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.109785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.109785 (E_RNA) where: Base-Base interactions energy: -77.938 where: short stacking energy: -67.191 Base-Backbone interact. energy: -0.698 local terms energy: -136.473845 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 1.889 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -921.028589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.028589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.028589 (E_RNA) where: Base-Base interactions energy: -639.614 where: short stacking energy: -262.576 Base-Backbone interact. energy: -0.947 local terms energy: -280.467066 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -80.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -930.608294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.608294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.608294 (E_RNA) where: Base-Base interactions energy: -634.427 where: short stacking energy: -252.651 Base-Backbone interact. energy: -0.446 local terms energy: -295.735818 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -64.112 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -89.532 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: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -877.012918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.012918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.012918 (E_RNA) where: Base-Base interactions energy: -595.461 where: short stacking energy: -254.619 Base-Backbone interact. energy: -0.433 local terms energy: -281.118960 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -854.399449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.399449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.399449 (E_RNA) where: Base-Base interactions energy: -583.612 where: short stacking energy: -247.132 Base-Backbone interact. energy: 2.223 local terms energy: -273.010326 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -61.926 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -82.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -797.999591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.999591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.999591 (E_RNA) where: Base-Base interactions energy: -556.218 where: short stacking energy: -245.791 Base-Backbone interact. energy: -0.271 local terms energy: -241.511508 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -78.902 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -793.266340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.266340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.266340 (E_RNA) where: Base-Base interactions energy: -553.480 where: short stacking energy: -239.237 Base-Backbone interact. energy: -0.807 local terms energy: -238.979564 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -64.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -706.040684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.040684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.040684 (E_RNA) where: Base-Base interactions energy: -471.194 where: short stacking energy: -205.305 Base-Backbone interact. energy: -0.323 local terms energy: -234.524100 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -583.650581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.650581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.650581 (E_RNA) where: Base-Base interactions energy: -385.155 where: short stacking energy: -166.779 Base-Backbone interact. energy: -1.342 local terms energy: -197.153618 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -39.656 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -359.168636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.168636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.168636 (E_RNA) where: Base-Base interactions energy: -207.278 where: short stacking energy: -103.594 Base-Backbone interact. energy: 1.609 local terms energy: -153.499233 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -1.728 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -218.244366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.244366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.244366 (E_RNA) where: Base-Base interactions energy: -77.873 where: short stacking energy: -69.841 Base-Backbone interact. energy: -1.459 local terms energy: -138.912326 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: 5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -921.368327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.368327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.368327 (E_RNA) where: Base-Base interactions energy: -650.948 where: short stacking energy: -261.835 Base-Backbone interact. energy: -0.631 local terms energy: -269.789230 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -914.534618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.534618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.534618 (E_RNA) where: Base-Base interactions energy: -654.952 where: short stacking energy: -278.216 Base-Backbone interact. energy: -0.783 local terms energy: -258.798826 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -85.410 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -861.849742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.849742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.849742 (E_RNA) where: Base-Base interactions energy: -581.533 where: short stacking energy: -271.994 Base-Backbone interact. energy: -0.398 local terms energy: -279.919284 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -849.658174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.658174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.658174 (E_RNA) where: Base-Base interactions energy: -582.873 where: short stacking energy: -235.402 Base-Backbone interact. energy: -0.644 local terms energy: -266.140947 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -835.257459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.257459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.257459 (E_RNA) where: Base-Base interactions energy: -560.276 where: short stacking energy: -229.552 Base-Backbone interact. energy: -0.428 local terms energy: -274.553563 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -74.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -784.123282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.123282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.123282 (E_RNA) where: Base-Base interactions energy: -553.298 where: short stacking energy: -226.013 Base-Backbone interact. energy: -0.749 local terms energy: -230.075849 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -67.466 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -683.438244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.438244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.438244 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -197.389 Base-Backbone interact. energy: -1.119 local terms energy: -238.076984 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -559.121618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.121618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121618 (E_RNA) where: Base-Base interactions energy: -367.697 where: short stacking energy: -153.938 Base-Backbone interact. energy: -1.319 local terms energy: -190.105677 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -28.821 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: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -348.037712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.037712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.037712 (E_RNA) where: Base-Base interactions energy: -194.198 where: short stacking energy: -88.847 Base-Backbone interact. energy: 1.206 local terms energy: -155.045741 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -211.753556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.753556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.753556 (E_RNA) where: Base-Base interactions energy: -79.354 where: short stacking energy: -60.581 Base-Backbone interact. energy: -2.097 local terms energy: -130.302336 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.702 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -918.247167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.247167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.247167 (E_RNA) where: Base-Base interactions energy: -630.554 where: short stacking energy: -262.610 Base-Backbone interact. energy: -1.350 local terms energy: -286.342283 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -82.378 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -918.663002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.663002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.663002 (E_RNA) where: Base-Base interactions energy: -631.920 where: short stacking energy: -261.288 Base-Backbone interact. energy: -1.269 local terms energy: -285.474516 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -58.855 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -87.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -862.724399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.724399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.724399 (E_RNA) where: Base-Base interactions energy: -590.008 where: short stacking energy: -242.507 Base-Backbone interact. energy: -0.155 local terms energy: -272.561130 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -81.643 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -837.542577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.542577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.542577 (E_RNA) where: Base-Base interactions energy: -577.398 where: short stacking energy: -254.101 Base-Backbone interact. energy: -0.126 local terms energy: -260.018492 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -81.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -807.502829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.502829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.502829 (E_RNA) where: Base-Base interactions energy: -559.359 where: short stacking energy: -232.645 Base-Backbone interact. energy: -0.016 local terms energy: -248.127132 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -794.119162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.119162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.119162 (E_RNA) where: Base-Base interactions energy: -539.578 where: short stacking energy: -228.626 Base-Backbone interact. energy: -0.469 local terms energy: -254.071600 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -700.001960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.001960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.001960 (E_RNA) where: Base-Base interactions energy: -453.008 where: short stacking energy: -198.112 Base-Backbone interact. energy: -0.216 local terms energy: -246.777239 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -60.938 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -539.436190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.436190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.436190 (E_RNA) where: Base-Base interactions energy: -335.723 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.532 local terms energy: -203.181259 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -377.032691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.032691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.032691 (E_RNA) where: Base-Base interactions energy: -203.989 where: short stacking energy: -110.581 Base-Backbone interact. energy: 2.558 local terms energy: -175.601376 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -232.938128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.938128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.938128 (E_RNA) where: Base-Base interactions energy: -79.245 where: short stacking energy: -73.328 Base-Backbone interact. energy: -1.157 local terms energy: -152.536107 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: 2.950 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: 202 Temperature: 0.900000 Total energy: -935.764598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.764598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.764598 (E_RNA) where: Base-Base interactions energy: -643.841 where: short stacking energy: -270.340 Base-Backbone interact. energy: -1.367 local terms energy: -290.556265 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -86.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -915.652742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.652742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.652742 (E_RNA) where: Base-Base interactions energy: -649.141 where: short stacking energy: -255.721 Base-Backbone interact. energy: 2.809 local terms energy: -269.320913 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -72.576 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -867.607168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.607168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.607168 (E_RNA) where: Base-Base interactions energy: -599.134 where: short stacking energy: -258.409 Base-Backbone interact. energy: -0.959 local terms energy: -267.513778 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -82.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -840.255433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.255433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.255433 (E_RNA) where: Base-Base interactions energy: -576.104 where: short stacking energy: -251.816 Base-Backbone interact. energy: -1.436 local terms energy: -262.714946 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -78.343 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: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -809.351527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.351527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.351527 (E_RNA) where: Base-Base interactions energy: -557.189 where: short stacking energy: -240.076 Base-Backbone interact. energy: -0.446 local terms energy: -251.716467 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -77.908 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -783.712446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.712446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.712446 (E_RNA) where: Base-Base interactions energy: -550.691 where: short stacking energy: -230.858 Base-Backbone interact. energy: -0.138 local terms energy: -232.882990 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -71.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -692.048420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.048420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.048420 (E_RNA) where: Base-Base interactions energy: -466.573 where: short stacking energy: -204.330 Base-Backbone interact. energy: -0.464 local terms energy: -225.012003 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -496.484154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.484154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.484154 (E_RNA) where: Base-Base interactions energy: -319.301 where: short stacking energy: -143.456 Base-Backbone interact. energy: 1.986 local terms energy: -179.169788 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -33.727 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -413.640982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.640982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.640982 (E_RNA) where: Base-Base interactions energy: -239.039 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.653 local terms energy: -173.948825 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -17.731 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -220.640742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.640742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.640742 (E_RNA) where: Base-Base interactions energy: -76.142 where: short stacking energy: -64.958 Base-Backbone interact. energy: 0.608 local terms energy: -145.106642 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: 0.689 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -952.664002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.664002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.664002 (E_RNA) where: Base-Base interactions energy: -668.612 where: short stacking energy: -272.324 Base-Backbone interact. energy: -0.516 local terms energy: -283.536500 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -923.622748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.622748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.622748 (E_RNA) where: Base-Base interactions energy: -644.263 where: short stacking energy: -265.925 Base-Backbone interact. energy: -1.030 local terms energy: -278.329923 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -80.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -853.765388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.765388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.765388 (E_RNA) where: Base-Base interactions energy: -576.964 where: short stacking energy: -249.259 Base-Backbone interact. energy: 2.405 local terms energy: -279.206307 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -78.721 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -844.674931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.674931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.674931 (E_RNA) where: Base-Base interactions energy: -582.278 where: short stacking energy: -231.528 Base-Backbone interact. energy: -0.926 local terms energy: -261.471026 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -73.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -818.118404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.118404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.118404 (E_RNA) where: Base-Base interactions energy: -549.107 where: short stacking energy: -236.567 Base-Backbone interact. energy: -1.689 local terms energy: -267.322423 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -78.335 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -770.910000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.910000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.910000 (E_RNA) where: Base-Base interactions energy: -548.700 where: short stacking energy: -231.225 Base-Backbone interact. energy: -0.109 local terms energy: -222.101676 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -67.623 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -675.601075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.601075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.601075 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -189.285 Base-Backbone interact. energy: -0.925 local terms energy: -232.262498 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -438.962450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.962450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.962450 (E_RNA) where: Base-Base interactions energy: -241.838 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.851 local terms energy: -196.272969 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -410.015517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.015517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.015517 (E_RNA) where: Base-Base interactions energy: -229.840 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.383 local terms energy: -179.791826 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -33.014 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: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -245.589589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.589589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.589589 (E_RNA) where: Base-Base interactions energy: -87.102 where: short stacking energy: -83.803 Base-Backbone interact. energy: 0.099 local terms energy: -158.586052 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -921.049803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.049803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.049803 (E_RNA) where: Base-Base interactions energy: -653.647 where: short stacking energy: -247.700 Base-Backbone interact. energy: 0.909 local terms energy: -268.311009 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -76.220 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -918.457580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.457580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.457580 (E_RNA) where: Base-Base interactions energy: -624.621 where: short stacking energy: -255.042 Base-Backbone interact. energy: -1.685 local terms energy: -292.151958 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -80.193 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -850.361018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.361018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.361018 (E_RNA) where: Base-Base interactions energy: -583.869 where: short stacking energy: -254.640 Base-Backbone interact. energy: -1.225 local terms energy: -265.266461 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -78.769 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -842.883208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.883208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.883208 (E_RNA) where: Base-Base interactions energy: -578.824 where: short stacking energy: -268.957 Base-Backbone interact. energy: -0.039 local terms energy: -264.020256 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -84.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -788.550654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.550654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.550654 (E_RNA) where: Base-Base interactions energy: -543.511 where: short stacking energy: -221.585 Base-Backbone interact. energy: -0.962 local terms energy: -244.076943 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -800.640837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.640837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.640837 (E_RNA) where: Base-Base interactions energy: -541.669 where: short stacking energy: -228.743 Base-Backbone interact. energy: -0.121 local terms energy: -258.850833 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -680.423101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.423101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.423101 (E_RNA) where: Base-Base interactions energy: -454.012 where: short stacking energy: -198.413 Base-Backbone interact. energy: 2.514 local terms energy: -228.924937 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -59.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -449.973277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.973277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.973277 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -142.397 Base-Backbone interact. energy: 0.692 local terms energy: -183.981919 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -30.362 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -421.335447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.335447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.335447 (E_RNA) where: Base-Base interactions energy: -233.303 where: short stacking energy: -111.819 Base-Backbone interact. energy: 0.298 local terms energy: -188.330615 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -22.985 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: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -220.315561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.315561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.315561 (E_RNA) where: Base-Base interactions energy: -77.918 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.659 local terms energy: -141.738019 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -20.853 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -935.520252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.520252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.520252 (E_RNA) where: Base-Base interactions energy: -644.447 where: short stacking energy: -252.619 Base-Backbone interact. energy: 2.622 local terms energy: -293.694901 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -77.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -921.794948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.794948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.794948 (E_RNA) where: Base-Base interactions energy: -645.690 where: short stacking energy: -270.991 Base-Backbone interact. energy: -0.834 local terms energy: -275.270303 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -76.176 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -839.157050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.157050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.157050 (E_RNA) where: Base-Base interactions energy: -576.620 where: short stacking energy: -254.865 Base-Backbone interact. energy: 2.116 local terms energy: -264.653060 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -801.597061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.597061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.597061 (E_RNA) where: Base-Base interactions energy: -566.214 where: short stacking energy: -233.898 Base-Backbone interact. energy: -2.054 local terms energy: -233.329706 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -62.206 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -828.925557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.925557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.925557 (E_RNA) where: Base-Base interactions energy: -579.427 where: short stacking energy: -235.173 Base-Backbone interact. energy: -0.124 local terms energy: -249.374090 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -71.630 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -784.330213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.330213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.330213 (E_RNA) where: Base-Base interactions energy: -525.537 where: short stacking energy: -220.286 Base-Backbone interact. energy: -2.140 local terms energy: -256.653070 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -72.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -673.220474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.220474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.220474 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -191.283 Base-Backbone interact. energy: -1.004 local terms energy: -239.329338 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -61.233 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: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -442.855901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.855901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.855901 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -144.576 Base-Backbone interact. energy: 0.085 local terms energy: -176.646937 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -28.560 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -406.738939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.738939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.738939 (E_RNA) where: Base-Base interactions energy: -221.940 where: short stacking energy: -111.936 Base-Backbone interact. energy: -1.024 local terms energy: -183.774851 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -17.749 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -212.325924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.325924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.325924 (E_RNA) where: Base-Base interactions energy: -72.657 where: short stacking energy: -53.022 Base-Backbone interact. energy: 2.073 local terms energy: -141.742501 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: 12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -934.947186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.947186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.947186 (E_RNA) where: Base-Base interactions energy: -641.733 where: short stacking energy: -276.885 Base-Backbone interact. energy: -0.851 local terms energy: -292.363277 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -85.236 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -919.462925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.462925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.462925 (E_RNA) where: Base-Base interactions energy: -641.453 where: short stacking energy: -246.536 Base-Backbone interact. energy: 0.280 local terms energy: -278.289919 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -77.414 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -840.399970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.399970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.399970 (E_RNA) where: Base-Base interactions energy: -574.582 where: short stacking energy: -250.338 Base-Backbone interact. energy: -1.149 local terms energy: -264.669127 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -79.104 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -816.407802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.407802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.407802 (E_RNA) where: Base-Base interactions energy: -562.630 where: short stacking energy: -228.736 Base-Backbone interact. energy: -1.884 local terms energy: -251.893657 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -811.424159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.424159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.424159 (E_RNA) where: Base-Base interactions energy: -556.807 where: short stacking energy: -238.912 Base-Backbone interact. energy: -0.896 local terms energy: -253.721573 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -75.859 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: 206 Temperature: 1.150000 Total energy: -781.014257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.014257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.014257 (E_RNA) where: Base-Base interactions energy: -514.704 where: short stacking energy: -212.576 Base-Backbone interact. energy: -1.394 local terms energy: -264.916829 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -72.497 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -656.497122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.497122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.497122 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -176.788 Base-Backbone interact. energy: -1.228 local terms energy: -240.246342 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -476.015300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.015300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.015300 (E_RNA) where: Base-Base interactions energy: -276.214 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.478 local terms energy: -199.323328 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -31.340 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -399.546440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.546440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.546440 (E_RNA) where: Base-Base interactions energy: -229.097 where: short stacking energy: -119.379 Base-Backbone interact. energy: 0.957 local terms energy: -171.406797 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -303.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524091 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -76.497 Base-Backbone interact. energy: -1.971 local terms energy: -131.587625 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: 8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -947.485620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.485620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.485620 (E_RNA) where: Base-Base interactions energy: -661.089 where: short stacking energy: -274.249 Base-Backbone interact. energy: 0.062 local terms energy: -286.459015 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -82.630 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -916.327875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.327875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.327875 (E_RNA) where: Base-Base interactions energy: -634.682 where: short stacking energy: -244.513 Base-Backbone interact. energy: -0.985 local terms energy: -280.660360 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -842.040927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.040927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.040927 (E_RNA) where: Base-Base interactions energy: -580.070 where: short stacking energy: -251.910 Base-Backbone interact. energy: -1.866 local terms energy: -260.105180 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -77.224 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -819.621192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.621192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.621192 (E_RNA) where: Base-Base interactions energy: -571.578 where: short stacking energy: -240.680 Base-Backbone interact. energy: -1.708 local terms energy: -246.335493 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -71.671 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -808.904372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.904372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.904372 (E_RNA) where: Base-Base interactions energy: -559.159 where: short stacking energy: -227.847 Base-Backbone interact. energy: -0.174 local terms energy: -249.571402 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -68.941 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -790.615968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.615968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.615968 (E_RNA) where: Base-Base interactions energy: -537.960 where: short stacking energy: -229.960 Base-Backbone interact. energy: -0.259 local terms energy: -252.396594 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -65.653 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -638.350084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.350084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.350084 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -179.594 Base-Backbone interact. energy: 0.463 local terms energy: -227.173237 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -49.702 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -474.031221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.031221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.031221 (E_RNA) where: Base-Base interactions energy: -274.888 where: short stacking energy: -117.318 Base-Backbone interact. energy: 1.203 local terms energy: -200.346113 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -408.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.321750 (E_RNA) where: Base-Base interactions energy: -229.960 where: short stacking energy: -125.518 Base-Backbone interact. energy: -1.165 local terms energy: -177.196527 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -305.781236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.781236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.781236 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -73.043 Base-Backbone interact. energy: -1.123 local terms energy: -154.570201 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -8.754 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: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -947.226164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.226164 (E_RNA) where: Base-Base interactions energy: -654.506 where: short stacking energy: -258.240 Base-Backbone interact. energy: -0.860 local terms energy: -291.859555 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -80.672 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -907.148443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.148443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.148443 (E_RNA) where: Base-Base interactions energy: -635.401 where: short stacking energy: -247.487 Base-Backbone interact. energy: -1.082 local terms energy: -270.664831 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -75.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -851.782383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.782383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.782383 (E_RNA) where: Base-Base interactions energy: -593.975 where: short stacking energy: -245.612 Base-Backbone interact. energy: 0.031 local terms energy: -257.838351 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -831.828234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.828234 (E_RNA) where: Base-Base interactions energy: -574.777 where: short stacking energy: -239.372 Base-Backbone interact. energy: -1.627 local terms energy: -255.423591 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -75.799 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -801.938974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.938974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.938974 (E_RNA) where: Base-Base interactions energy: -555.188 where: short stacking energy: -225.289 Base-Backbone interact. energy: -1.682 local terms energy: -245.069320 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -73.497 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -810.629743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.629743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.629743 (E_RNA) where: Base-Base interactions energy: -560.519 where: short stacking energy: -230.182 Base-Backbone interact. energy: -0.879 local terms energy: -249.231832 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -639.881735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.881735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.881735 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -184.086 Base-Backbone interact. energy: -0.985 local terms energy: -220.418131 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -464.178861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.178861 (E_RNA) where: Base-Base interactions energy: -285.736 where: short stacking energy: -121.074 Base-Backbone interact. energy: 0.453 local terms energy: -178.895887 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -445.905745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.905745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.905745 (E_RNA) where: Base-Base interactions energy: -277.414 where: short stacking energy: -116.896 Base-Backbone interact. energy: 3.838 local terms energy: -172.329228 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -315.783862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.783862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.783862 (E_RNA) where: Base-Base interactions energy: -164.460 where: short stacking energy: -83.748 Base-Backbone interact. energy: -2.534 local terms energy: -148.790184 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -937.758644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.758644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.758644 (E_RNA) where: Base-Base interactions energy: -663.075 where: short stacking energy: -278.978 Base-Backbone interact. energy: 1.623 local terms energy: -276.306731 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -84.766 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -910.767026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.767026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.767026 (E_RNA) where: Base-Base interactions energy: -630.835 where: short stacking energy: -249.703 Base-Backbone interact. energy: 1.369 local terms energy: -281.300624 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -859.107598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.107598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.107598 (E_RNA) where: Base-Base interactions energy: -587.313 where: short stacking energy: -241.849 Base-Backbone interact. energy: -0.504 local terms energy: -271.290771 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -75.941 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: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -819.912888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.912888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.912888 (E_RNA) where: Base-Base interactions energy: -559.725 where: short stacking energy: -236.101 Base-Backbone interact. energy: 0.307 local terms energy: -260.495018 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -73.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -807.147373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.147373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.147373 (E_RNA) where: Base-Base interactions energy: -568.528 where: short stacking energy: -231.659 Base-Backbone interact. energy: -0.328 local terms energy: -238.292023 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -777.080416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.080416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.080416 (E_RNA) where: Base-Base interactions energy: -538.267 where: short stacking energy: -235.590 Base-Backbone interact. energy: 0.115 local terms energy: -238.927765 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -684.023421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.023421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.023421 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -190.019 Base-Backbone interact. energy: -0.382 local terms energy: -241.038588 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -445.975489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.975489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.975489 (E_RNA) where: Base-Base interactions energy: -263.031 where: short stacking energy: -111.922 Base-Backbone interact. energy: -1.181 local terms energy: -181.763829 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -421.519365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.519365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.519365 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -103.738 Base-Backbone interact. energy: -0.298 local terms energy: -188.042564 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -23.279 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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -358.260832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.260832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.260832 (E_RNA) where: Base-Base interactions energy: -215.353 where: short stacking energy: -95.910 Base-Backbone interact. energy: 0.887 local terms energy: -143.794331 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -14.632 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: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -942.540382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.540382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.540382 (E_RNA) where: Base-Base interactions energy: -657.251 where: short stacking energy: -276.303 Base-Backbone interact. energy: -0.574 local terms energy: -284.715721 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -87.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -926.967814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.967814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.967814 (E_RNA) where: Base-Base interactions energy: -639.265 where: short stacking energy: -263.001 Base-Backbone interact. energy: -0.275 local terms energy: -287.427433 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -844.219464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.219464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.219464 (E_RNA) where: Base-Base interactions energy: -578.145 where: short stacking energy: -238.842 Base-Backbone interact. energy: -0.642 local terms energy: -265.432345 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -835.941960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.941960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.941960 (E_RNA) where: Base-Base interactions energy: -579.077 where: short stacking energy: -239.327 Base-Backbone interact. energy: -0.026 local terms energy: -256.838852 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -69.630 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -796.607328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.607328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.607328 (E_RNA) where: Base-Base interactions energy: -534.945 where: short stacking energy: -227.667 Base-Backbone interact. energy: -1.382 local terms energy: -260.280152 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -796.801437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.801437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.801437 (E_RNA) where: Base-Base interactions energy: -536.652 where: short stacking energy: -216.472 Base-Backbone interact. energy: 1.902 local terms energy: -262.051358 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -70.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -692.242047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.242047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.242047 (E_RNA) where: Base-Base interactions energy: -465.605 where: short stacking energy: -184.553 Base-Backbone interact. energy: -1.609 local terms energy: -225.028218 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -55.589 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -438.383042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.383042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.383042 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.296 local terms energy: -176.719319 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -402.532955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.532955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.532955 (E_RNA) where: Base-Base interactions energy: -242.714 where: short stacking energy: -124.335 Base-Backbone interact. energy: 0.624 local terms energy: -160.442324 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -326.483950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.483950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.483950 (E_RNA) where: Base-Base interactions energy: -179.916 where: short stacking energy: -99.640 Base-Backbone interact. energy: 0.877 local terms energy: -147.444590 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -932.955928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.955928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.955928 (E_RNA) where: Base-Base interactions energy: -642.623 where: short stacking energy: -259.410 Base-Backbone interact. energy: -0.734 local terms energy: -289.598459 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -912.376448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.376448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.376448 (E_RNA) where: Base-Base interactions energy: -643.192 where: short stacking energy: -259.621 Base-Backbone interact. energy: -1.148 local terms energy: -268.037123 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -80.725 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -846.064270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.064270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.064270 (E_RNA) where: Base-Base interactions energy: -592.738 where: short stacking energy: -261.068 Base-Backbone interact. energy: -0.987 local terms energy: -252.338765 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -78.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -812.821973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.821973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.821973 (E_RNA) where: Base-Base interactions energy: -555.448 where: short stacking energy: -232.844 Base-Backbone interact. energy: -1.303 local terms energy: -256.070845 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -807.409422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.409422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.409422 (E_RNA) where: Base-Base interactions energy: -553.948 where: short stacking energy: -226.812 Base-Backbone interact. energy: -0.185 local terms energy: -253.276365 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -74.385 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: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -788.546557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.546557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.546557 (E_RNA) where: Base-Base interactions energy: -531.252 where: short stacking energy: -228.064 Base-Backbone interact. energy: -1.890 local terms energy: -255.403900 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -692.256416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.256416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.256416 (E_RNA) where: Base-Base interactions energy: -477.927 where: short stacking energy: -193.709 Base-Backbone interact. energy: -0.127 local terms energy: -214.202796 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -58.503 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: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -391.960392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.960392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.960392 (E_RNA) where: Base-Base interactions energy: -213.032 where: short stacking energy: -105.780 Base-Backbone interact. energy: 0.872 local terms energy: -179.800303 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -432.206644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.206644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.206644 (E_RNA) where: Base-Base interactions energy: -247.695 where: short stacking energy: -114.013 Base-Backbone interact. energy: -1.566 local terms energy: -182.945365 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -303.908121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.908121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.908121 (E_RNA) where: Base-Base interactions energy: -151.812 where: short stacking energy: -79.245 Base-Backbone interact. energy: 0.093 local terms energy: -152.189856 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -938.928081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.928081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.928081 (E_RNA) where: Base-Base interactions energy: -655.244 where: short stacking energy: -278.020 Base-Backbone interact. energy: 0.999 local terms energy: -284.683331 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -87.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -918.871540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.871540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.871540 (E_RNA) where: Base-Base interactions energy: -648.463 where: short stacking energy: -266.365 Base-Backbone interact. energy: -1.848 local terms energy: -268.560681 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -82.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -823.525650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.525650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.525650 (E_RNA) where: Base-Base interactions energy: -568.607 where: short stacking energy: -233.799 Base-Backbone interact. energy: 0.465 local terms energy: -255.383855 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -826.929511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.929511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.929511 (E_RNA) where: Base-Base interactions energy: -563.600 where: short stacking energy: -243.382 Base-Backbone interact. energy: 0.901 local terms energy: -264.230900 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -61.029 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -76.885 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -807.326077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.326077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.326077 (E_RNA) where: Base-Base interactions energy: -547.036 where: short stacking energy: -243.565 Base-Backbone interact. energy: -0.685 local terms energy: -259.605850 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -76.100 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -758.361148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.361148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.361148 (E_RNA) where: Base-Base interactions energy: -503.688 where: short stacking energy: -209.149 Base-Backbone interact. energy: -1.078 local terms energy: -253.595008 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -61.750 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -699.822500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.822500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.822500 (E_RNA) where: Base-Base interactions energy: -457.137 where: short stacking energy: -205.304 Base-Backbone interact. energy: 0.241 local terms energy: -242.926657 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -421.946169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.946169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.946169 (E_RNA) where: Base-Base interactions energy: -234.026 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.824 local terms energy: -187.096186 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -25.756 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -445.260690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.260690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.260690 (E_RNA) where: Base-Base interactions energy: -273.837 where: short stacking energy: -132.004 Base-Backbone interact. energy: -1.200 local terms energy: -170.224037 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -28.391 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: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -331.488833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.488833 (E_RNA) where: Base-Base interactions energy: -176.909 where: short stacking energy: -98.074 Base-Backbone interact. energy: -0.458 local terms energy: -154.121978 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -5.270 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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -940.016800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.016800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.016800 (E_RNA) where: Base-Base interactions energy: -638.396 where: short stacking energy: -269.047 Base-Backbone interact. energy: -0.514 local terms energy: -301.106680 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -931.742481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.742481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.742481 (E_RNA) where: Base-Base interactions energy: -662.997 where: short stacking energy: -262.406 Base-Backbone interact. energy: 0.246 local terms energy: -268.991229 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -78.277 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -823.727413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.727413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.727413 (E_RNA) where: Base-Base interactions energy: -558.007 where: short stacking energy: -223.302 Base-Backbone interact. energy: -1.003 local terms energy: -264.717511 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -66.306 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: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -835.521653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.521653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.521653 (E_RNA) where: Base-Base interactions energy: -561.837 where: short stacking energy: -246.412 Base-Backbone interact. energy: 0.758 local terms energy: -274.442855 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -79.312 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -839.786825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.786825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.786825 (E_RNA) where: Base-Base interactions energy: -570.696 where: short stacking energy: -258.670 Base-Backbone interact. energy: -0.023 local terms energy: -269.067014 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -79.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -754.348112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.348112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.348112 (E_RNA) where: Base-Base interactions energy: -516.439 where: short stacking energy: -213.056 Base-Backbone interact. energy: -0.856 local terms energy: -237.053830 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -720.781581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.781581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.781581 (E_RNA) where: Base-Base interactions energy: -496.517 where: short stacking energy: -210.531 Base-Backbone interact. energy: 0.403 local terms energy: -224.666925 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -438.781904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.781904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.781904 (E_RNA) where: Base-Base interactions energy: -272.234 where: short stacking energy: -124.997 Base-Backbone interact. energy: -1.069 local terms energy: -165.479543 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -23.496 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -417.641187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.641187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.641187 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -126.748 Base-Backbone interact. energy: -1.474 local terms energy: -182.788203 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -22.158 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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -337.156304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.156304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.156304 (E_RNA) where: Base-Base interactions energy: -186.692 where: short stacking energy: -85.989 Base-Backbone interact. energy: 1.818 local terms energy: -152.283172 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -919.602490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.602490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.602490 (E_RNA) where: Base-Base interactions energy: -640.476 where: short stacking energy: -256.371 Base-Backbone interact. energy: -0.266 local terms energy: -278.860447 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -74.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -938.282181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.282181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.282181 (E_RNA) where: Base-Base interactions energy: -657.314 where: short stacking energy: -277.032 Base-Backbone interact. energy: 0.018 local terms energy: -280.985365 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -84.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -857.937394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.937394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.937394 (E_RNA) where: Base-Base interactions energy: -582.080 where: short stacking energy: -256.700 Base-Backbone interact. energy: -0.009 local terms energy: -275.848533 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -821.488669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.488669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.488669 (E_RNA) where: Base-Base interactions energy: -565.745 where: short stacking energy: -238.957 Base-Backbone interact. energy: -1.202 local terms energy: -254.541620 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -76.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -818.740658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.740658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.740658 (E_RNA) where: Base-Base interactions energy: -550.283 where: short stacking energy: -228.995 Base-Backbone interact. energy: -0.043 local terms energy: -268.415144 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -67.726 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: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -754.305071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.305071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.305071 (E_RNA) where: Base-Base interactions energy: -524.145 where: short stacking energy: -227.740 Base-Backbone interact. energy: -0.813 local terms energy: -229.346426 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -60.587 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -684.915801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.915801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.915801 (E_RNA) where: Base-Base interactions energy: -451.457 where: short stacking energy: -189.440 Base-Backbone interact. energy: -0.575 local terms energy: -232.883122 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -432.590077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.590077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.590077 (E_RNA) where: Base-Base interactions energy: -255.490 where: short stacking energy: -129.696 Base-Backbone interact. energy: 2.865 local terms energy: -179.964738 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -22.137 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -413.235139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.235139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.235139 (E_RNA) where: Base-Base interactions energy: -236.694 where: short stacking energy: -123.102 Base-Backbone interact. energy: 0.189 local terms energy: -176.730248 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -30.908 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -296.965447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.965447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.965447 (E_RNA) where: Base-Base interactions energy: -149.689 where: short stacking energy: -86.892 Base-Backbone interact. energy: -0.719 local terms energy: -146.556891 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -933.766560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.766560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.766560 (E_RNA) where: Base-Base interactions energy: -654.079 where: short stacking energy: -265.449 Base-Backbone interact. energy: -1.120 local terms energy: -278.567120 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -78.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -924.832126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.832126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.832126 (E_RNA) where: Base-Base interactions energy: -650.368 where: short stacking energy: -260.723 Base-Backbone interact. energy: -0.665 local terms energy: -273.798951 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -84.711 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: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -852.546451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.546451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.546451 (E_RNA) where: Base-Base interactions energy: -573.207 where: short stacking energy: -244.054 Base-Backbone interact. energy: -1.020 local terms energy: -278.319554 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -74.305 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -826.413216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.413216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.413216 (E_RNA) where: Base-Base interactions energy: -572.950 where: short stacking energy: -254.718 Base-Backbone interact. energy: 0.551 local terms energy: -254.014308 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -791.144936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.144936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.144936 (E_RNA) where: Base-Base interactions energy: -555.628 where: short stacking energy: -229.099 Base-Backbone interact. energy: 0.317 local terms energy: -235.833470 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -756.914150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.914150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.914150 (E_RNA) where: Base-Base interactions energy: -520.672 where: short stacking energy: -204.667 Base-Backbone interact. energy: 1.695 local terms energy: -237.936900 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -56.386 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -643.907148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.907148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.907148 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -185.133 Base-Backbone interact. energy: -1.414 local terms energy: -224.643310 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -51.402 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -437.185095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.185095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.185095 (E_RNA) where: Base-Base interactions energy: -260.947 where: short stacking energy: -125.203 Base-Backbone interact. energy: -2.129 local terms energy: -174.108755 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -25.375 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -415.908212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.908212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.908212 (E_RNA) where: Base-Base interactions energy: -226.196 where: short stacking energy: -108.253 Base-Backbone interact. energy: 2.462 local terms energy: -192.174852 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -26.728 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -324.070782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.070782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.070782 (E_RNA) where: Base-Base interactions energy: -172.235 where: short stacking energy: -80.009 Base-Backbone interact. energy: -1.753 local terms energy: -150.083677 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -949.541012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.541012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.541012 (E_RNA) where: Base-Base interactions energy: -665.264 where: short stacking energy: -270.332 Base-Backbone interact. energy: 0.309 local terms energy: -284.586033 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -82.811 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -920.234213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.234213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.234213 (E_RNA) where: Base-Base interactions energy: -628.334 where: short stacking energy: -265.347 Base-Backbone interact. energy: -0.277 local terms energy: -291.623199 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -82.140 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -846.818869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.818869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.818869 (E_RNA) where: Base-Base interactions energy: -572.907 where: short stacking energy: -242.650 Base-Backbone interact. energy: 0.629 local terms energy: -274.540122 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -841.236599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.236599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.236599 (E_RNA) where: Base-Base interactions energy: -568.565 where: short stacking energy: -255.996 Base-Backbone interact. energy: -0.034 local terms energy: -272.637686 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -82.070 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -778.338066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.338066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.338066 (E_RNA) where: Base-Base interactions energy: -547.695 where: short stacking energy: -228.255 Base-Backbone interact. energy: 0.885 local terms energy: -231.527844 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -61.562 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: 216 Temperature: 1.150000 Total energy: -791.050464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.050464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.050464 (E_RNA) where: Base-Base interactions energy: -541.766 where: short stacking energy: -228.919 Base-Backbone interact. energy: -0.999 local terms energy: -248.285576 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -66.192 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -679.208889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.208889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.208889 (E_RNA) where: Base-Base interactions energy: -453.497 where: short stacking energy: -190.291 Base-Backbone interact. energy: -0.936 local terms energy: -224.775471 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -54.160 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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -423.766568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.766568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.766568 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -123.435 Base-Backbone interact. energy: -1.018 local terms energy: -162.100376 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -16.805 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -426.530298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.530298 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -118.530 Base-Backbone interact. energy: 2.951 local terms energy: -197.129143 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -30.796 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -337.430436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.430436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.430436 (E_RNA) where: Base-Base interactions energy: -178.135 where: short stacking energy: -94.798 Base-Backbone interact. energy: 1.366 local terms energy: -160.661133 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -6.411 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -936.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.711686 (E_RNA) where: Base-Base interactions energy: -651.457 where: short stacking energy: -264.470 Base-Backbone interact. energy: -1.208 local terms energy: -284.046279 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -81.189 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: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -914.451710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.451710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.451710 (E_RNA) where: Base-Base interactions energy: -634.235 where: short stacking energy: -261.080 Base-Backbone interact. energy: 1.811 local terms energy: -282.027785 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -83.591 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -841.948299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.948299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.948299 (E_RNA) where: Base-Base interactions energy: -571.133 where: short stacking energy: -249.955 Base-Backbone interact. energy: -0.243 local terms energy: -270.572926 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -74.325 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -801.076232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.076232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.076232 (E_RNA) where: Base-Base interactions energy: -552.045 where: short stacking energy: -236.339 Base-Backbone interact. energy: -1.313 local terms energy: -247.718345 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -809.241299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.241299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.241299 (E_RNA) where: Base-Base interactions energy: -547.557 where: short stacking energy: -231.534 Base-Backbone interact. energy: -1.205 local terms energy: -260.478980 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -772.800783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.800783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.800783 (E_RNA) where: Base-Base interactions energy: -529.961 where: short stacking energy: -205.417 Base-Backbone interact. energy: 1.264 local terms energy: -244.103196 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -662.747877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.747877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.747877 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.751 local terms energy: -227.083847 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -58.150 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -414.925486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.925486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.925486 (E_RNA) where: Base-Base interactions energy: -238.125 where: short stacking energy: -124.346 Base-Backbone interact. energy: 0.748 local terms energy: -177.548218 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -26.614 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -386.220863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.220863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.220863 (E_RNA) where: Base-Base interactions energy: -224.476 where: short stacking energy: -112.747 Base-Backbone interact. energy: -0.400 local terms energy: -161.344672 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -30.004 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -338.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.859297 (E_RNA) where: Base-Base interactions energy: -174.101 where: short stacking energy: -100.172 Base-Backbone interact. energy: 0.060 local terms energy: -164.817909 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -956.420270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.420270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.420270 (E_RNA) where: Base-Base interactions energy: -664.960 where: short stacking energy: -258.494 Base-Backbone interact. energy: -1.579 local terms energy: -289.881594 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -80.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -915.915682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.915682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.915682 (E_RNA) where: Base-Base interactions energy: -630.328 where: short stacking energy: -266.947 Base-Backbone interact. energy: 2.871 local terms energy: -288.458703 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -83.391 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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -841.500613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.500613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.500613 (E_RNA) where: Base-Base interactions energy: -571.696 where: short stacking energy: -243.373 Base-Backbone interact. energy: 0.000 local terms energy: -269.804671 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -812.979459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.979459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.979459 (E_RNA) where: Base-Base interactions energy: -559.142 where: short stacking energy: -239.436 Base-Backbone interact. energy: 0.898 local terms energy: -254.735965 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -72.184 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -796.662721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.662721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.662721 (E_RNA) where: Base-Base interactions energy: -535.244 where: short stacking energy: -231.152 Base-Backbone interact. energy: -1.379 local terms energy: -260.039363 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -778.492123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.492123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.492123 (E_RNA) where: Base-Base interactions energy: -528.034 where: short stacking energy: -235.644 Base-Backbone interact. energy: -1.087 local terms energy: -249.371117 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -678.076837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.076837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.076837 (E_RNA) where: Base-Base interactions energy: -459.525 where: short stacking energy: -199.325 Base-Backbone interact. energy: -0.307 local terms energy: -218.244955 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -441.230868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.230868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230868 (E_RNA) where: Base-Base interactions energy: -262.822 where: short stacking energy: -131.178 Base-Backbone interact. energy: -0.385 local terms energy: -178.023535 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -27.095 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -394.008681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.008681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.008681 (E_RNA) where: Base-Base interactions energy: -210.692 where: short stacking energy: -107.424 Base-Backbone interact. energy: -1.175 local terms energy: -182.142096 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -15.863 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -330.994725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994725 (E_RNA) where: Base-Base interactions energy: -165.358 where: short stacking energy: -87.122 Base-Backbone interact. energy: 2.387 local terms energy: -168.023273 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -7.427 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -945.207287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.207287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.207287 (E_RNA) where: Base-Base interactions energy: -658.550 where: short stacking energy: -265.907 Base-Backbone interact. energy: 0.999 local terms energy: -287.656573 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -81.278 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: 219 Temperature: 0.950000 Total energy: -914.804690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.804690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.804690 (E_RNA) where: Base-Base interactions energy: -630.828 where: short stacking energy: -268.379 Base-Backbone interact. energy: -0.244 local terms energy: -283.733291 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -78.413 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -843.541831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.541831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.541831 (E_RNA) where: Base-Base interactions energy: -574.914 where: short stacking energy: -248.956 Base-Backbone interact. energy: -0.149 local terms energy: -268.478495 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -77.925 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -814.978450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.978450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.978450 (E_RNA) where: Base-Base interactions energy: -542.968 where: short stacking energy: -239.754 Base-Backbone interact. energy: -0.078 local terms energy: -271.932966 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -785.020296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.020296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.020296 (E_RNA) where: Base-Base interactions energy: -539.173 where: short stacking energy: -227.911 Base-Backbone interact. energy: -0.262 local terms energy: -245.584593 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -698.675217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.675217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.675217 (E_RNA) where: Base-Base interactions energy: -473.482 where: short stacking energy: -196.354 Base-Backbone interact. energy: -1.104 local terms energy: -224.089154 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -724.432824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.432824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.432824 (E_RNA) where: Base-Base interactions energy: -500.870 where: short stacking energy: -199.506 Base-Backbone interact. energy: -0.359 local terms energy: -223.204353 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -421.546751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.546751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.546751 (E_RNA) where: Base-Base interactions energy: -249.710 where: short stacking energy: -123.198 Base-Backbone interact. energy: 0.324 local terms energy: -172.160454 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -29.852 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -423.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.683753 (E_RNA) where: Base-Base interactions energy: -249.120 where: short stacking energy: -123.447 Base-Backbone interact. energy: 1.195 local terms energy: -175.758359 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -27.431 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: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -317.401290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.401290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.401290 (E_RNA) where: Base-Base interactions energy: -168.893 where: short stacking energy: -85.936 Base-Backbone interact. energy: -1.243 local terms energy: -147.265385 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -930.852203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.852203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.852203 (E_RNA) where: Base-Base interactions energy: -647.779 where: short stacking energy: -264.055 Base-Backbone interact. energy: -1.658 local terms energy: -281.415512 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -87.082 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -928.396360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.396360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.396360 (E_RNA) where: Base-Base interactions energy: -644.333 where: short stacking energy: -261.100 Base-Backbone interact. energy: -1.292 local terms energy: -282.770969 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -85.553 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -862.629174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.629174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.629174 (E_RNA) where: Base-Base interactions energy: -566.479 where: short stacking energy: -246.739 Base-Backbone interact. energy: -0.488 local terms energy: -295.662159 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -81.968 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -825.149061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.149061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.149061 (E_RNA) where: Base-Base interactions energy: -555.598 where: short stacking energy: -241.157 Base-Backbone interact. energy: -0.240 local terms energy: -269.311349 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -74.395 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -801.661904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.661904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.661904 (E_RNA) where: Base-Base interactions energy: -537.181 where: short stacking energy: -228.034 Base-Backbone interact. energy: -0.958 local terms energy: -263.522648 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -75.066 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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -711.644409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.644409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.644409 (E_RNA) where: Base-Base interactions energy: -480.897 where: short stacking energy: -227.493 Base-Backbone interact. energy: 1.588 local terms energy: -232.335599 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -699.387847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.387847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.387847 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -205.666 Base-Backbone interact. energy: 0.705 local terms energy: -236.717062 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -62.761 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -420.170404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.170404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.170404 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.484 local terms energy: -185.884632 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -25.612 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -431.758365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.758365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.758365 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.630 local terms energy: -169.296676 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -29.364 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -342.105314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.105314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.105314 (E_RNA) where: Base-Base interactions energy: -196.524 where: short stacking energy: -90.456 Base-Backbone interact. energy: -1.138 local terms energy: -144.443891 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -939.124136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.124136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.124136 (E_RNA) where: Base-Base interactions energy: -659.863 where: short stacking energy: -278.386 Base-Backbone interact. energy: -0.776 local terms energy: -278.484832 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -82.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -916.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.754617 (E_RNA) where: Base-Base interactions energy: -640.349 where: short stacking energy: -254.530 Base-Backbone interact. energy: -1.664 local terms energy: -274.742249 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -856.018691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.018691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.018691 (E_RNA) where: Base-Base interactions energy: -574.809 where: short stacking energy: -247.073 Base-Backbone interact. energy: -0.793 local terms energy: -280.416948 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -848.410496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.410496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.410496 (E_RNA) where: Base-Base interactions energy: -578.544 where: short stacking energy: -245.003 Base-Backbone interact. energy: -0.404 local terms energy: -269.461988 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -801.334227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.334227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.334227 (E_RNA) where: Base-Base interactions energy: -546.906 where: short stacking energy: -210.446 Base-Backbone interact. energy: -0.938 local terms energy: -253.490357 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -74.987 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -727.213782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.213782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.213782 (E_RNA) where: Base-Base interactions energy: -492.417 where: short stacking energy: -223.514 Base-Backbone interact. energy: -0.466 local terms energy: -234.330638 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -61.863 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -697.823625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.823625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.823625 (E_RNA) where: Base-Base interactions energy: -453.217 where: short stacking energy: -200.007 Base-Backbone interact. energy: -0.644 local terms energy: -243.962307 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -58.243 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -451.905210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.905210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.905210 (E_RNA) where: Base-Base interactions energy: -278.475 where: short stacking energy: -115.905 Base-Backbone interact. energy: -1.590 local terms energy: -171.839419 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -432.638914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.638914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.638914 (E_RNA) where: Base-Base interactions energy: -252.888 where: short stacking energy: -121.865 Base-Backbone interact. energy: 0.523 local terms energy: -180.274276 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -20.206 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -339.909087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.909087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.909087 (E_RNA) where: Base-Base interactions energy: -175.791 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.663 local terms energy: -163.455382 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -11.824 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: 222 Temperature: 0.900000 Total energy: -936.266243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.266243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.266243 (E_RNA) where: Base-Base interactions energy: -648.843 where: short stacking energy: -270.755 Base-Backbone interact. energy: -1.125 local terms energy: -286.297916 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -82.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -921.495462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.495462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.495462 (E_RNA) where: Base-Base interactions energy: -640.466 where: short stacking energy: -255.522 Base-Backbone interact. energy: -1.053 local terms energy: -279.976806 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -868.700575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.700575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.700575 (E_RNA) where: Base-Base interactions energy: -588.749 where: short stacking energy: -261.235 Base-Backbone interact. energy: -1.047 local terms energy: -278.904578 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -84.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -830.210181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.210181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.210181 (E_RNA) where: Base-Base interactions energy: -583.496 where: short stacking energy: -241.317 Base-Backbone interact. energy: 0.120 local terms energy: -246.833860 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -67.746 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -775.514274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.514274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.514274 (E_RNA) where: Base-Base interactions energy: -534.150 where: short stacking energy: -231.522 Base-Backbone interact. energy: -1.323 local terms energy: -240.040489 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -62.333 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -740.014152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.014152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.014152 (E_RNA) where: Base-Base interactions energy: -496.954 where: short stacking energy: -207.766 Base-Backbone interact. energy: -0.537 local terms energy: -242.523287 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -66.822 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -741.748507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.748507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.748507 (E_RNA) where: Base-Base interactions energy: -513.560 where: short stacking energy: -220.425 Base-Backbone interact. energy: -1.600 local terms energy: -226.588543 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -442.590747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.590747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.590747 (E_RNA) where: Base-Base interactions energy: -250.668 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.862 local terms energy: -191.061106 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -21.024 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: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -423.122936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.122936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.122936 (E_RNA) where: Base-Base interactions energy: -244.759 where: short stacking energy: -134.899 Base-Backbone interact. energy: 5.836 local terms energy: -184.198989 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -25.247 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -384.987915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.987915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.987915 (E_RNA) where: Base-Base interactions energy: -220.432 where: short stacking energy: -117.573 Base-Backbone interact. energy: -1.468 local terms energy: -163.088406 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -20.329 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: 223 Temperature: 0.900000 Total energy: -938.074792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.074792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.074792 (E_RNA) where: Base-Base interactions energy: -653.167 where: short stacking energy: -262.361 Base-Backbone interact. energy: -0.887 local terms energy: -284.020131 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -80.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -912.191379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.191379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.191379 (E_RNA) where: Base-Base interactions energy: -645.589 where: short stacking energy: -257.134 Base-Backbone interact. energy: -1.297 local terms energy: -265.304909 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -75.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -849.230993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.230993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.230993 (E_RNA) where: Base-Base interactions energy: -587.675 where: short stacking energy: -248.001 Base-Backbone interact. energy: 0.556 local terms energy: -262.112435 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -73.784 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -818.937351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.937351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.937351 (E_RNA) where: Base-Base interactions energy: -557.377 where: short stacking energy: -232.867 Base-Backbone interact. energy: -0.237 local terms energy: -261.323255 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -74.099 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -815.300231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.300231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.300231 (E_RNA) where: Base-Base interactions energy: -544.275 where: short stacking energy: -221.753 Base-Backbone interact. energy: 2.374 local terms energy: -273.399152 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -78.566 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: 223 Temperature: 1.150000 Total energy: -744.105251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.105251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.105251 (E_RNA) where: Base-Base interactions energy: -499.859 where: short stacking energy: -210.258 Base-Backbone interact. energy: -1.141 local terms energy: -243.104466 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -693.156637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.156637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.156637 (E_RNA) where: Base-Base interactions energy: -478.817 where: short stacking energy: -202.941 Base-Backbone interact. energy: -0.449 local terms energy: -213.891160 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -58.086 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -454.847600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.847600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.847600 (E_RNA) where: Base-Base interactions energy: -255.562 where: short stacking energy: -119.284 Base-Backbone interact. energy: 3.122 local terms energy: -202.407593 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -27.307 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -426.993166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.993166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.993166 (E_RNA) where: Base-Base interactions energy: -260.089 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.929 local terms energy: -165.974893 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -350.811803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.811803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.811803 (E_RNA) where: Base-Base interactions energy: -170.636 where: short stacking energy: -79.936 Base-Backbone interact. energy: 0.297 local terms energy: -180.472001 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -941.573899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.573899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.573899 (E_RNA) where: Base-Base interactions energy: -644.458 where: short stacking energy: -273.931 Base-Backbone interact. energy: -0.591 local terms energy: -296.524980 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -89.101 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -895.910034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.910034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.910034 (E_RNA) where: Base-Base interactions energy: -627.777 where: short stacking energy: -255.101 Base-Backbone interact. energy: -0.585 local terms energy: -267.547731 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -75.414 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -849.343887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.343887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.343887 (E_RNA) where: Base-Base interactions energy: -576.717 where: short stacking energy: -241.001 Base-Backbone interact. energy: 2.269 local terms energy: -274.895474 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -70.892 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -809.545342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.545342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.545342 (E_RNA) where: Base-Base interactions energy: -571.844 where: short stacking energy: -238.886 Base-Backbone interact. energy: -1.208 local terms energy: -236.492747 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -63.700 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: 224 Temperature: 1.100000 Total energy: -812.388002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.388002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.388002 (E_RNA) where: Base-Base interactions energy: -547.769 where: short stacking energy: -232.508 Base-Backbone interact. energy: -0.999 local terms energy: -263.620169 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -736.971959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.971959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.971959 (E_RNA) where: Base-Base interactions energy: -508.467 where: short stacking energy: -219.758 Base-Backbone interact. energy: -0.612 local terms energy: -227.892316 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -59.520 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -656.317890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.317890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.317890 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -178.522 Base-Backbone interact. energy: 1.221 local terms energy: -225.820877 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -51.427 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: 224 Temperature: 1.250000 Total energy: -443.167373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.167373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.167373 (E_RNA) where: Base-Base interactions energy: -249.679 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.874 local terms energy: -192.613697 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -439.216143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.216143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.216143 (E_RNA) where: Base-Base interactions energy: -255.615 where: short stacking energy: -130.101 Base-Backbone interact. energy: 1.337 local terms energy: -184.937594 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -34.094 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -369.683509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.683509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.683509 (E_RNA) where: Base-Base interactions energy: -208.228 where: short stacking energy: -117.314 Base-Backbone interact. energy: 2.872 local terms energy: -164.327838 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -11.411 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: 225 Temperature: 0.900000 Total energy: -938.864586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.864586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.864586 (E_RNA) where: Base-Base interactions energy: -649.057 where: short stacking energy: -275.826 Base-Backbone interact. energy: -1.685 local terms energy: -288.122581 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -923.674938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.674938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.674938 (E_RNA) where: Base-Base interactions energy: -644.928 where: short stacking energy: -257.655 Base-Backbone interact. energy: 0.379 local terms energy: -279.126009 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -832.641733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.641733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.641733 (E_RNA) where: Base-Base interactions energy: -568.765 where: short stacking energy: -234.600 Base-Backbone interact. energy: -0.768 local terms energy: -263.108661 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -70.331 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -830.854426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.854426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.854426 (E_RNA) where: Base-Base interactions energy: -571.494 where: short stacking energy: -241.195 Base-Backbone interact. energy: -1.520 local terms energy: -257.841218 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -70.935 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -812.126584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.126584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.126584 (E_RNA) where: Base-Base interactions energy: -562.192 where: short stacking energy: -233.496 Base-Backbone interact. energy: -1.394 local terms energy: -248.540852 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -70.916 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: 225 Temperature: 1.150000 Total energy: -725.832450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.832450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.832450 (E_RNA) where: Base-Base interactions energy: -466.385 where: short stacking energy: -204.043 Base-Backbone interact. energy: 0.268 local terms energy: -259.716208 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -684.674984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.674984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.674984 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -201.862 Base-Backbone interact. energy: -0.295 local terms energy: -234.553854 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -459.508216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.508216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.508216 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -138.330 Base-Backbone interact. energy: -1.536 local terms energy: -194.876686 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -23.026 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -440.537749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.537749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.537749 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.440 local terms energy: -188.647855 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -380.825257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.825257 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -102.027 Base-Backbone interact. energy: 1.031 local terms energy: -185.379498 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -30.840 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -957.688531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.688531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.688531 (E_RNA) where: Base-Base interactions energy: -669.259 where: short stacking energy: -265.281 Base-Backbone interact. energy: -0.596 local terms energy: -287.833851 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -78.715 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -923.013526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.013526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.013526 (E_RNA) where: Base-Base interactions energy: -655.009 where: short stacking energy: -252.196 Base-Backbone interact. energy: 0.098 local terms energy: -268.102220 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -837.473234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.473234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.473234 (E_RNA) where: Base-Base interactions energy: -579.985 where: short stacking energy: -249.367 Base-Backbone interact. energy: 1.737 local terms energy: -259.225271 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -76.993 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -835.284771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.284771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.284771 (E_RNA) where: Base-Base interactions energy: -575.508 where: short stacking energy: -241.025 Base-Backbone interact. energy: -1.026 local terms energy: -258.751177 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -810.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.478660 (E_RNA) where: Base-Base interactions energy: -552.276 where: short stacking energy: -247.581 Base-Backbone interact. energy: -0.324 local terms energy: -257.878674 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -75.701 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: 226 Temperature: 1.150000 Total energy: -700.004024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.004024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.004024 (E_RNA) where: Base-Base interactions energy: -450.453 where: short stacking energy: -192.883 Base-Backbone interact. energy: -0.404 local terms energy: -249.146124 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -55.557 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -694.216143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.216143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.216143 (E_RNA) where: Base-Base interactions energy: -461.171 where: short stacking energy: -211.166 Base-Backbone interact. energy: -0.153 local terms energy: -232.893015 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -60.794 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -447.401223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.401223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.401223 (E_RNA) where: Base-Base interactions energy: -258.453 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.805 local terms energy: -188.144085 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -23.337 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -430.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.961712 (E_RNA) where: Base-Base interactions energy: -242.125 where: short stacking energy: -115.614 Base-Backbone interact. energy: 0.161 local terms energy: -188.997899 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -19.148 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: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -359.622089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.622089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.622089 (E_RNA) where: Base-Base interactions energy: -191.133 where: short stacking energy: -105.094 Base-Backbone interact. energy: 1.263 local terms energy: -169.752516 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -934.143801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.143801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.143801 (E_RNA) where: Base-Base interactions energy: -648.803 where: short stacking energy: -265.215 Base-Backbone interact. energy: -0.494 local terms energy: -284.847718 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -79.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -922.092234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.092234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.092234 (E_RNA) where: Base-Base interactions energy: -646.555 where: short stacking energy: -272.579 Base-Backbone interact. energy: 0.099 local terms energy: -275.636378 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -837.122879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.122879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.122879 (E_RNA) where: Base-Base interactions energy: -572.811 where: short stacking energy: -248.739 Base-Backbone interact. energy: -0.472 local terms energy: -263.839876 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -75.696 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -830.441196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.441196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.441196 (E_RNA) where: Base-Base interactions energy: -564.046 where: short stacking energy: -236.869 Base-Backbone interact. energy: 0.205 local terms energy: -266.599768 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -838.967401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.967401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.967401 (E_RNA) where: Base-Base interactions energy: -557.740 where: short stacking energy: -240.235 Base-Backbone interact. energy: -0.208 local terms energy: -281.019535 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -82.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -740.844810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.844810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.844810 (E_RNA) where: Base-Base interactions energy: -501.228 where: short stacking energy: -215.825 Base-Backbone interact. energy: 0.901 local terms energy: -240.517574 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -73.919 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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -690.257516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.257516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.257516 (E_RNA) where: Base-Base interactions energy: -466.242 where: short stacking energy: -199.595 Base-Backbone interact. energy: -0.034 local terms energy: -223.980935 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -439.478012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.478012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.478012 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -117.652 Base-Backbone interact. energy: 0.716 local terms energy: -190.333861 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -413.613197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.613197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.613197 (E_RNA) where: Base-Base interactions energy: -238.290 where: short stacking energy: -115.802 Base-Backbone interact. energy: -0.443 local terms energy: -174.880070 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -30.810 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -379.728029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.728029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.728029 (E_RNA) where: Base-Base interactions energy: -219.303 where: short stacking energy: -94.825 Base-Backbone interact. energy: -0.102 local terms energy: -160.323289 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -13.310 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: 228 Temperature: 0.900000 Total energy: -938.756138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.756138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.756138 (E_RNA) where: Base-Base interactions energy: -656.797 where: short stacking energy: -264.745 Base-Backbone interact. energy: -0.210 local terms energy: -281.749142 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -79.628 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -905.119169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.119169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.119169 (E_RNA) where: Base-Base interactions energy: -632.921 where: short stacking energy: -247.024 Base-Backbone interact. energy: 0.950 local terms energy: -273.148639 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -69.354 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -844.092129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.092129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.092129 (E_RNA) where: Base-Base interactions energy: -576.531 where: short stacking energy: -249.273 Base-Backbone interact. energy: -0.137 local terms energy: -267.423746 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -77.499 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -831.184360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.184360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.184360 (E_RNA) where: Base-Base interactions energy: -565.221 where: short stacking energy: -228.895 Base-Backbone interact. energy: -0.116 local terms energy: -265.847188 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -783.791682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.791682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.791682 (E_RNA) where: Base-Base interactions energy: -553.276 where: short stacking energy: -230.578 Base-Backbone interact. energy: -0.267 local terms energy: -230.247811 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -55.697 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -776.328117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.328117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.328117 (E_RNA) where: Base-Base interactions energy: -550.418 where: short stacking energy: -219.760 Base-Backbone interact. energy: -0.926 local terms energy: -224.983995 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -681.783415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.783415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.783415 (E_RNA) where: Base-Base interactions energy: -460.335 where: short stacking energy: -204.371 Base-Backbone interact. energy: -0.562 local terms energy: -220.886333 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -432.366429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.366429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.366429 (E_RNA) where: Base-Base interactions energy: -239.319 where: short stacking energy: -108.833 Base-Backbone interact. energy: 0.526 local terms energy: -193.572968 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -428.359536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.359536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.359536 (E_RNA) where: Base-Base interactions energy: -239.018 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.664 local terms energy: -188.678133 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -393.589117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.589117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.589117 (E_RNA) where: Base-Base interactions energy: -207.819 where: short stacking energy: -97.361 Base-Backbone interact. energy: 0.453 local terms energy: -186.222907 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -14.567 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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -924.039123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.039123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.039123 (E_RNA) where: Base-Base interactions energy: -634.272 where: short stacking energy: -258.639 Base-Backbone interact. energy: -0.873 local terms energy: -288.893578 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -82.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -920.565558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.565558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.565558 (E_RNA) where: Base-Base interactions energy: -644.096 where: short stacking energy: -258.528 Base-Backbone interact. energy: 0.563 local terms energy: -277.032028 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -79.501 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -853.713937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.713937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.713937 (E_RNA) where: Base-Base interactions energy: -577.287 where: short stacking energy: -248.419 Base-Backbone interact. energy: 0.827 local terms energy: -277.253162 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -812.783986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.783986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.783986 (E_RNA) where: Base-Base interactions energy: -552.068 where: short stacking energy: -247.327 Base-Backbone interact. energy: -0.887 local terms energy: -259.828614 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -82.528 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -816.793087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.793087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.793087 (E_RNA) where: Base-Base interactions energy: -566.471 where: short stacking energy: -230.184 Base-Backbone interact. energy: 0.954 local terms energy: -251.276785 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -64.052 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: 229 Temperature: 1.150000 Total energy: -709.735462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.735462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.735462 (E_RNA) where: Base-Base interactions energy: -483.877 where: short stacking energy: -219.326 Base-Backbone interact. energy: -0.120 local terms energy: -225.737998 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -64.869 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -749.508013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.508013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.508013 (E_RNA) where: Base-Base interactions energy: -517.066 where: short stacking energy: -207.283 Base-Backbone interact. energy: 0.247 local terms energy: -232.688187 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -68.029 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -424.033862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.033862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.033862 (E_RNA) where: Base-Base interactions energy: -239.768 where: short stacking energy: -123.595 Base-Backbone interact. energy: -1.396 local terms energy: -182.870089 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -20.048 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: 229 Temperature: 1.300000 Total energy: -426.625453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.625453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.625453 (E_RNA) where: Base-Base interactions energy: -242.756 where: short stacking energy: -98.605 Base-Backbone interact. energy: -3.153 local terms energy: -180.716820 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -14.010 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -376.669144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.669144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.669144 (E_RNA) where: Base-Base interactions energy: -213.217 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.811 local terms energy: -162.640568 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -948.815424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.815424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.815424 (E_RNA) where: Base-Base interactions energy: -656.492 where: short stacking energy: -263.058 Base-Backbone interact. energy: -0.428 local terms energy: -291.895226 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -84.824 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -919.638676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.638676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.638676 (E_RNA) where: Base-Base interactions energy: -648.773 where: short stacking energy: -267.655 Base-Backbone interact. energy: -1.190 local terms energy: -269.675359 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -78.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -867.085903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.085903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.085903 (E_RNA) where: Base-Base interactions energy: -586.059 where: short stacking energy: -256.166 Base-Backbone interact. energy: -1.041 local terms energy: -279.986055 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -824.816925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.816925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.816925 (E_RNA) where: Base-Base interactions energy: -544.280 where: short stacking energy: -235.000 Base-Backbone interact. energy: -0.620 local terms energy: -279.916855 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -77.778 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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -779.623430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.623430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.623430 (E_RNA) where: Base-Base interactions energy: -535.495 where: short stacking energy: -222.024 Base-Backbone interact. energy: -1.124 local terms energy: -243.004721 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -68.736 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -696.776044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.776044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.776044 (E_RNA) where: Base-Base interactions energy: -478.580 where: short stacking energy: -225.945 Base-Backbone interact. energy: 0.396 local terms energy: -218.592442 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -62.513 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -728.849303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.849303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.849303 (E_RNA) where: Base-Base interactions energy: -498.479 where: short stacking energy: -210.899 Base-Backbone interact. energy: -0.265 local terms energy: -230.105137 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -434.992780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.992780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.992780 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -111.713 Base-Backbone interact. energy: -1.575 local terms energy: -200.685549 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -30.068 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -390.529150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.529150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.529150 (E_RNA) where: Base-Base interactions energy: -227.977 where: short stacking energy: -114.623 Base-Backbone interact. energy: 1.877 local terms energy: -164.429552 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -15.687 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -402.578665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.578665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.578665 (E_RNA) where: Base-Base interactions energy: -250.031 where: short stacking energy: -103.431 Base-Backbone interact. energy: -3.185 local terms energy: -149.362755 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -6.533 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: 231 Temperature: 0.900000 Total energy: -931.793083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.793083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.793083 (E_RNA) where: Base-Base interactions energy: -649.550 where: short stacking energy: -269.817 Base-Backbone interact. energy: -1.091 local terms energy: -281.152355 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -926.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.405291 (E_RNA) where: Base-Base interactions energy: -640.739 where: short stacking energy: -254.034 Base-Backbone interact. energy: -2.009 local terms energy: -283.658088 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -80.422 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: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -842.967075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.967075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.967075 (E_RNA) where: Base-Base interactions energy: -576.938 where: short stacking energy: -253.725 Base-Backbone interact. energy: -0.540 local terms energy: -265.489984 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -81.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -805.835892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.835892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.835892 (E_RNA) where: Base-Base interactions energy: -544.459 where: short stacking energy: -229.191 Base-Backbone interact. energy: -1.157 local terms energy: -260.220119 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -66.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -798.870115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.870115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.870115 (E_RNA) where: Base-Base interactions energy: -539.886 where: short stacking energy: -223.483 Base-Backbone interact. energy: -1.169 local terms energy: -257.814395 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -72.689 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: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -757.836239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.836239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.836239 (E_RNA) where: Base-Base interactions energy: -512.229 where: short stacking energy: -218.495 Base-Backbone interact. energy: -0.185 local terms energy: -245.421921 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -70.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -659.551862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.551862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.551862 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -187.949 Base-Backbone interact. energy: -0.179 local terms energy: -229.710411 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -391.456321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.456321 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -103.996 Base-Backbone interact. energy: -0.338 local terms energy: -194.641767 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -23.674 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -406.596712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.596712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.596712 (E_RNA) where: Base-Base interactions energy: -235.030 where: short stacking energy: -121.120 Base-Backbone interact. energy: 2.122 local terms energy: -173.688889 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -15.876 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -406.386662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.386662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.386662 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.871 local terms energy: -164.212242 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -941.036015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.036015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.036015 (E_RNA) where: Base-Base interactions energy: -641.924 where: short stacking energy: -267.965 Base-Backbone interact. energy: -3.068 local terms energy: -296.044383 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -79.551 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: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -916.890221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.890221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.890221 (E_RNA) where: Base-Base interactions energy: -643.114 where: short stacking energy: -271.903 Base-Backbone interact. energy: 0.092 local terms energy: -273.868450 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -82.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -843.908554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.908554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.908554 (E_RNA) where: Base-Base interactions energy: -573.670 where: short stacking energy: -233.747 Base-Backbone interact. energy: -0.137 local terms energy: -270.101504 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -78.172 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -816.192048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.192048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.192048 (E_RNA) where: Base-Base interactions energy: -564.853 where: short stacking energy: -230.739 Base-Backbone interact. energy: -1.244 local terms energy: -250.095181 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -811.774281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.774281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.774281 (E_RNA) where: Base-Base interactions energy: -573.360 where: short stacking energy: -249.959 Base-Backbone interact. energy: 2.650 local terms energy: -241.064261 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -77.038 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -763.211203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.211203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.211203 (E_RNA) where: Base-Base interactions energy: -497.155 where: short stacking energy: -218.925 Base-Backbone interact. energy: 0.006 local terms energy: -266.062455 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -660.711901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.711901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.711901 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -179.704 Base-Backbone interact. energy: -0.544 local terms energy: -219.181018 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -52.490 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: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -385.983437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.983437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.983437 (E_RNA) where: Base-Base interactions energy: -220.351 where: short stacking energy: -117.783 Base-Backbone interact. energy: -1.487 local terms energy: -164.144834 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -11.498 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -431.417217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.417217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.417217 (E_RNA) where: Base-Base interactions energy: -263.862 where: short stacking energy: -131.417 Base-Backbone interact. energy: -2.757 local terms energy: -164.797408 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -20.965 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -390.146586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.146586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.146586 (E_RNA) where: Base-Base interactions energy: -220.737 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.983 local terms energy: -168.427406 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -938.041609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.041609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.041609 (E_RNA) where: Base-Base interactions energy: -649.941 where: short stacking energy: -262.233 Base-Backbone interact. energy: -0.592 local terms energy: -287.509050 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -916.598842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.598842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.598842 (E_RNA) where: Base-Base interactions energy: -634.760 where: short stacking energy: -268.494 Base-Backbone interact. energy: -1.191 local terms energy: -280.648050 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -85.490 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: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -858.314310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.314310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.314310 (E_RNA) where: Base-Base interactions energy: -570.819 where: short stacking energy: -240.276 Base-Backbone interact. energy: -0.220 local terms energy: -287.274782 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -58.807 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -78.253 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -813.137028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.137028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.137028 (E_RNA) where: Base-Base interactions energy: -561.829 where: short stacking energy: -229.870 Base-Backbone interact. energy: -0.352 local terms energy: -250.956468 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -798.512934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.512934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.512934 (E_RNA) where: Base-Base interactions energy: -542.041 where: short stacking energy: -234.265 Base-Backbone interact. energy: -1.172 local terms energy: -255.299747 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -762.395176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.395176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.395176 (E_RNA) where: Base-Base interactions energy: -527.728 where: short stacking energy: -228.595 Base-Backbone interact. energy: -0.561 local terms energy: -234.106479 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -618.709785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.709785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.709785 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -187.229 Base-Backbone interact. energy: 0.569 local terms energy: -210.906958 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -429.278632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.278632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.278632 (E_RNA) where: Base-Base interactions energy: -249.919 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.773 local terms energy: -178.586148 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -433.087316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.087316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.087316 (E_RNA) where: Base-Base interactions energy: -244.459 where: short stacking energy: -112.404 Base-Backbone interact. energy: 1.470 local terms energy: -190.098590 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -400.876155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.876155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.876155 (E_RNA) where: Base-Base interactions energy: -227.643 where: short stacking energy: -104.783 Base-Backbone interact. energy: -1.054 local terms energy: -172.179469 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -930.676619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.676619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.676619 (E_RNA) where: Base-Base interactions energy: -644.117 where: short stacking energy: -253.112 Base-Backbone interact. energy: -1.192 local terms energy: -285.367244 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -889.086240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.086240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.086240 (E_RNA) where: Base-Base interactions energy: -612.903 where: short stacking energy: -259.792 Base-Backbone interact. energy: -0.797 local terms energy: -275.386221 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -84.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -848.401719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.401719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.401719 (E_RNA) where: Base-Base interactions energy: -597.305 where: short stacking energy: -236.159 Base-Backbone interact. energy: 2.101 local terms energy: -253.197260 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -71.924 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -834.393988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.393988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.393988 (E_RNA) where: Base-Base interactions energy: -562.893 where: short stacking energy: -235.410 Base-Backbone interact. energy: -0.482 local terms energy: -271.018369 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -787.705045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.705045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.705045 (E_RNA) where: Base-Base interactions energy: -519.995 where: short stacking energy: -216.789 Base-Backbone interact. energy: -0.334 local terms energy: -267.375164 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -71.329 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -795.056323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.056323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.056323 (E_RNA) where: Base-Base interactions energy: -531.609 where: short stacking energy: -220.447 Base-Backbone interact. energy: -1.752 local terms energy: -261.695525 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -64.216 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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -622.547582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.547582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.547582 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -175.297 Base-Backbone interact. energy: -1.351 local terms energy: -217.468246 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -63.315 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: 234 Temperature: 1.250000 Total energy: -432.826888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.826888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.826888 (E_RNA) where: Base-Base interactions energy: -253.906 where: short stacking energy: -118.877 Base-Backbone interact. energy: 0.759 local terms energy: -179.680212 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -22.014 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -384.963910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.963910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.963910 (E_RNA) where: Base-Base interactions energy: -214.147 where: short stacking energy: -87.557 Base-Backbone interact. energy: 1.465 local terms energy: -172.281585 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -365.468321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.468321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468321 (E_RNA) where: Base-Base interactions energy: -230.342 where: short stacking energy: -99.742 Base-Backbone interact. energy: 3.686 local terms energy: -138.812848 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -6.128 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -930.424391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.424391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.424391 (E_RNA) where: Base-Base interactions energy: -651.436 where: short stacking energy: -258.800 Base-Backbone interact. energy: -1.369 local terms energy: -277.619505 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -79.472 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -911.435289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.435289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.435289 (E_RNA) where: Base-Base interactions energy: -639.432 where: short stacking energy: -265.570 Base-Backbone interact. energy: 0.324 local terms energy: -272.327271 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -85.801 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -844.026473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.026473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.026473 (E_RNA) where: Base-Base interactions energy: -576.840 where: short stacking energy: -234.048 Base-Backbone interact. energy: -1.613 local terms energy: -265.574092 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -825.279654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.279654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.279654 (E_RNA) where: Base-Base interactions energy: -550.902 where: short stacking energy: -230.191 Base-Backbone interact. energy: -1.174 local terms energy: -273.204272 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -808.501451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.501451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.501451 (E_RNA) where: Base-Base interactions energy: -559.820 where: short stacking energy: -247.445 Base-Backbone interact. energy: -2.007 local terms energy: -246.674807 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -73.780 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -767.324807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.324807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.324807 (E_RNA) where: Base-Base interactions energy: -519.514 where: short stacking energy: -226.227 Base-Backbone interact. energy: -0.425 local terms energy: -247.385853 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -71.190 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -582.128860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.128860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128860 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -172.876 Base-Backbone interact. energy: 0.290 local terms energy: -191.866465 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -428.058556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.058556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.058556 (E_RNA) where: Base-Base interactions energy: -274.277 where: short stacking energy: -138.711 Base-Backbone interact. energy: -1.949 local terms energy: -151.832203 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -406.628540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.628540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.628540 (E_RNA) where: Base-Base interactions energy: -243.251 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.615 local terms energy: -162.763016 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -445.664909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.664909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.664909 (E_RNA) where: Base-Base interactions energy: -241.965 where: short stacking energy: -121.648 Base-Backbone interact. energy: -1.155 local terms energy: -202.545507 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -940.832637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.832637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.832637 (E_RNA) where: Base-Base interactions energy: -664.036 where: short stacking energy: -254.889 Base-Backbone interact. energy: -0.004 local terms energy: -276.792455 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -81.796 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: 236 Temperature: 0.950000 Total energy: -921.050878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.050878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.050878 (E_RNA) where: Base-Base interactions energy: -645.994 where: short stacking energy: -263.934 Base-Backbone interact. energy: 1.284 local terms energy: -276.341470 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -83.821 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -843.587254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.587254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.587254 (E_RNA) where: Base-Base interactions energy: -581.037 where: short stacking energy: -255.950 Base-Backbone interact. energy: -1.503 local terms energy: -261.047198 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -75.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -844.071344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.071344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.071344 (E_RNA) where: Base-Base interactions energy: -566.423 where: short stacking energy: -236.402 Base-Backbone interact. energy: -0.424 local terms energy: -277.223848 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -77.426 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -808.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.478115 (E_RNA) where: Base-Base interactions energy: -544.004 where: short stacking energy: -232.411 Base-Backbone interact. energy: 0.504 local terms energy: -264.977814 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -69.311 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -775.651600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.651600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.651600 (E_RNA) where: Base-Base interactions energy: -533.217 where: short stacking energy: -217.982 Base-Backbone interact. energy: -1.584 local terms energy: -240.850815 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -571.090703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.090703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090703 (E_RNA) where: Base-Base interactions energy: -358.508 where: short stacking energy: -171.492 Base-Backbone interact. energy: 0.010 local terms energy: -212.593175 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -48.306 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -429.018458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.018458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.018458 (E_RNA) where: Base-Base interactions energy: -256.407 where: short stacking energy: -126.528 Base-Backbone interact. energy: -1.381 local terms energy: -171.230508 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -15.731 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: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -404.505219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.505219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.505219 (E_RNA) where: Base-Base interactions energy: -233.528 where: short stacking energy: -108.045 Base-Backbone interact. energy: -1.739 local terms energy: -169.238538 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -12.856 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -327.948900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.948900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.948900 (E_RNA) where: Base-Base interactions energy: -185.176 where: short stacking energy: -98.782 Base-Backbone interact. energy: 0.825 local terms energy: -143.598071 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -947.762308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.762308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.762308 (E_RNA) where: Base-Base interactions energy: -660.990 where: short stacking energy: -271.153 Base-Backbone interact. energy: 2.207 local terms energy: -288.980222 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -80.543 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -923.727791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.727791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.727791 (E_RNA) where: Base-Base interactions energy: -634.390 where: short stacking energy: -267.195 Base-Backbone interact. energy: -1.052 local terms energy: -288.286014 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -82.636 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -824.884793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.884793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.884793 (E_RNA) where: Base-Base interactions energy: -568.274 where: short stacking energy: -220.248 Base-Backbone interact. energy: -1.536 local terms energy: -255.075080 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -70.069 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -814.668667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.668667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.668667 (E_RNA) where: Base-Base interactions energy: -543.983 where: short stacking energy: -242.934 Base-Backbone interact. energy: -0.254 local terms energy: -270.431277 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -80.001 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -802.277057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.277057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.277057 (E_RNA) where: Base-Base interactions energy: -549.089 where: short stacking energy: -227.677 Base-Backbone interact. energy: 0.228 local terms energy: -253.416566 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -793.120236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.120236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.120236 (E_RNA) where: Base-Base interactions energy: -538.044 where: short stacking energy: -230.653 Base-Backbone interact. energy: -0.528 local terms energy: -254.548128 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -67.532 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -532.628403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.628403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.628403 (E_RNA) where: Base-Base interactions energy: -343.149 where: short stacking energy: -146.650 Base-Backbone interact. energy: -2.044 local terms energy: -187.435346 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -39.247 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -451.582526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.582526 (E_RNA) where: Base-Base interactions energy: -281.789 where: short stacking energy: -106.386 Base-Backbone interact. energy: 0.526 local terms energy: -170.318662 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -19.148 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -424.302287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.302287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.302287 (E_RNA) where: Base-Base interactions energy: -253.106 where: short stacking energy: -124.881 Base-Backbone interact. energy: 5.571 local terms energy: -176.767428 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -20.070 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -378.886329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.886329 (E_RNA) where: Base-Base interactions energy: -209.773 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.418 local terms energy: -168.695424 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -10.890 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: 238 Temperature: 0.900000 Total energy: -928.551962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.551962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.551962 (E_RNA) where: Base-Base interactions energy: -642.634 where: short stacking energy: -268.951 Base-Backbone interact. energy: -0.874 local terms energy: -285.043868 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -82.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -932.083322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.083322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.083322 (E_RNA) where: Base-Base interactions energy: -655.793 where: short stacking energy: -259.558 Base-Backbone interact. energy: 3.661 local terms energy: -279.950517 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -76.973 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: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -837.657271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.657271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.657271 (E_RNA) where: Base-Base interactions energy: -569.990 where: short stacking energy: -257.760 Base-Backbone interact. energy: 2.476 local terms energy: -270.143264 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -74.315 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: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -833.836731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.836731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.836731 (E_RNA) where: Base-Base interactions energy: -587.550 where: short stacking energy: -229.114 Base-Backbone interact. energy: 0.293 local terms energy: -246.579789 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -70.532 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -772.642892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.642892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.642892 (E_RNA) where: Base-Base interactions energy: -538.282 where: short stacking energy: -217.724 Base-Backbone interact. energy: -0.366 local terms energy: -233.995080 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -67.265 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -786.175083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.175083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.175083 (E_RNA) where: Base-Base interactions energy: -536.129 where: short stacking energy: -221.978 Base-Backbone interact. energy: -0.679 local terms energy: -249.366920 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -569.467151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.467151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467151 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -150.449 Base-Backbone interact. energy: -1.357 local terms energy: -210.442474 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -42.427 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: 238 Temperature: 1.250000 Total energy: -509.504627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.504627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504627 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.903 local terms energy: -197.660663 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -27.260 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: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -436.732772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.732772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.732772 (E_RNA) where: Base-Base interactions energy: -252.767 where: short stacking energy: -110.076 Base-Backbone interact. energy: -1.039 local terms energy: -182.926802 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -23.977 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -348.888831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.888831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.888831 (E_RNA) where: Base-Base interactions energy: -203.323 where: short stacking energy: -89.683 Base-Backbone interact. energy: 4.461 local terms energy: -150.026836 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -1.447 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -927.896415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.896415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.896415 (E_RNA) where: Base-Base interactions energy: -636.015 where: short stacking energy: -241.190 Base-Backbone interact. energy: 0.145 local terms energy: -292.026710 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -81.368 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: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -918.925879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.925879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.925879 (E_RNA) where: Base-Base interactions energy: -631.339 where: short stacking energy: -257.340 Base-Backbone interact. energy: 0.724 local terms energy: -288.311214 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -849.443679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.443679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.443679 (E_RNA) where: Base-Base interactions energy: -574.433 where: short stacking energy: -246.667 Base-Backbone interact. energy: -0.780 local terms energy: -274.230263 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -827.438272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.438272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.438272 (E_RNA) where: Base-Base interactions energy: -570.151 where: short stacking energy: -248.837 Base-Backbone interact. energy: 0.115 local terms energy: -257.402132 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -816.603375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.603375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.603375 (E_RNA) where: Base-Base interactions energy: -572.566 where: short stacking energy: -239.884 Base-Backbone interact. energy: -2.119 local terms energy: -241.918790 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -779.229138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.229138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.229138 (E_RNA) where: Base-Base interactions energy: -537.921 where: short stacking energy: -233.837 Base-Backbone interact. energy: 0.922 local terms energy: -242.229563 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -73.333 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -552.204209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204209 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -156.572 Base-Backbone interact. energy: -1.174 local terms energy: -192.609565 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -445.941919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.941919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.941919 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -125.689 Base-Backbone interact. energy: 3.301 local terms energy: -189.822722 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -436.054952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.054952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.054952 (E_RNA) where: Base-Base interactions energy: -240.377 where: short stacking energy: -108.340 Base-Backbone interact. energy: -0.029 local terms energy: -195.648878 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -347.050219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.050219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.050219 (E_RNA) where: Base-Base interactions energy: -183.836 where: short stacking energy: -84.361 Base-Backbone interact. energy: -1.140 local terms energy: -162.074648 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -28.696 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -923.693359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.693359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.693359 (E_RNA) where: Base-Base interactions energy: -633.937 where: short stacking energy: -259.510 Base-Backbone interact. energy: -0.269 local terms energy: -289.487193 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -80.425 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -922.435754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.435754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.435754 (E_RNA) where: Base-Base interactions energy: -655.665 where: short stacking energy: -275.618 Base-Backbone interact. energy: -0.387 local terms energy: -266.383937 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -82.362 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -822.965744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.965744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.965744 (E_RNA) where: Base-Base interactions energy: -563.962 where: short stacking energy: -235.982 Base-Backbone interact. energy: -0.637 local terms energy: -258.367191 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -70.618 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -825.437336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.437336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.437336 (E_RNA) where: Base-Base interactions energy: -554.940 where: short stacking energy: -240.638 Base-Backbone interact. energy: -0.451 local terms energy: -270.046051 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -71.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -820.211613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.211613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.211613 (E_RNA) where: Base-Base interactions energy: -575.071 where: short stacking energy: -242.622 Base-Backbone interact. energy: 0.433 local terms energy: -245.573898 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -788.385145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.385145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.385145 (E_RNA) where: Base-Base interactions energy: -542.479 where: short stacking energy: -226.188 Base-Backbone interact. energy: -0.402 local terms energy: -245.503704 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -71.854 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -561.872717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872717 (E_RNA) where: Base-Base interactions energy: -350.171 where: short stacking energy: -152.971 Base-Backbone interact. energy: 1.847 local terms energy: -213.548781 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -423.974753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.974753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.974753 (E_RNA) where: Base-Base interactions energy: -237.790 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.432 local terms energy: -185.752558 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -11.536 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -365.467645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.467645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.467645 (E_RNA) where: Base-Base interactions energy: -204.838 where: short stacking energy: -108.382 Base-Backbone interact. energy: -0.570 local terms energy: -160.060073 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -17.047 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -411.647460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.647460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.647460 (E_RNA) where: Base-Base interactions energy: -243.714 where: short stacking energy: -111.233 Base-Backbone interact. energy: 0.234 local terms energy: -168.167162 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -927.860251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.860251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.860251 (E_RNA) where: Base-Base interactions energy: -636.760 where: short stacking energy: -261.148 Base-Backbone interact. energy: -0.527 local terms energy: -290.573571 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -912.650578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.650578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.650578 (E_RNA) where: Base-Base interactions energy: -640.096 where: short stacking energy: -249.556 Base-Backbone interact. energy: -1.905 local terms energy: -270.649257 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -75.105 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -842.694142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.694142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.694142 (E_RNA) where: Base-Base interactions energy: -564.097 where: short stacking energy: -248.405 Base-Backbone interact. energy: -0.157 local terms energy: -278.440586 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -828.727900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.727900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.727900 (E_RNA) where: Base-Base interactions energy: -563.145 where: short stacking energy: -230.584 Base-Backbone interact. energy: -0.273 local terms energy: -265.310191 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -70.968 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: 241 Temperature: 1.100000 Total energy: -812.210809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.210809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.210809 (E_RNA) where: Base-Base interactions energy: -556.336 where: short stacking energy: -220.775 Base-Backbone interact. energy: -0.807 local terms energy: -255.068427 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -65.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -800.957469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.957469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.957469 (E_RNA) where: Base-Base interactions energy: -535.419 where: short stacking energy: -231.874 Base-Backbone interact. energy: -0.280 local terms energy: -265.257990 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -69.337 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -569.162324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162324 (E_RNA) where: Base-Base interactions energy: -350.655 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.429 local terms energy: -218.077822 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -37.253 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -427.946561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.946561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.946561 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -137.593 Base-Backbone interact. energy: 3.124 local terms energy: -171.322293 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -25.184 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -433.629652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.629652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.629652 (E_RNA) where: Base-Base interactions energy: -257.099 where: short stacking energy: -126.420 Base-Backbone interact. energy: 2.917 local terms energy: -179.447903 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -400.978124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.978124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978124 (E_RNA) where: Base-Base interactions energy: -243.945 where: short stacking energy: -124.246 Base-Backbone interact. energy: -0.646 local terms energy: -156.387397 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -19.540 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -928.785520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.785520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.785520 (E_RNA) where: Base-Base interactions energy: -633.842 where: short stacking energy: -249.383 Base-Backbone interact. energy: -2.369 local terms energy: -292.575021 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -77.784 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: 242 Temperature: 0.950000 Total energy: -922.020451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.020451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.020451 (E_RNA) where: Base-Base interactions energy: -640.752 where: short stacking energy: -264.353 Base-Backbone interact. energy: 0.579 local terms energy: -281.847279 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -856.728366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.728366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.728366 (E_RNA) where: Base-Base interactions energy: -574.639 where: short stacking energy: -253.104 Base-Backbone interact. energy: -0.975 local terms energy: -281.113993 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -73.624 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: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -839.230773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.230773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.230773 (E_RNA) where: Base-Base interactions energy: -577.257 where: short stacking energy: -253.325 Base-Backbone interact. energy: -0.580 local terms energy: -261.394032 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -81.520 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -805.318707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.318707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.318707 (E_RNA) where: Base-Base interactions energy: -559.447 where: short stacking energy: -211.516 Base-Backbone interact. energy: -0.757 local terms energy: -245.114351 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -755.652560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.652560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.652560 (E_RNA) where: Base-Base interactions energy: -500.250 where: short stacking energy: -204.062 Base-Backbone interact. energy: -0.885 local terms energy: -254.517739 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -72.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -604.633211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.633211 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -158.438 Base-Backbone interact. energy: -1.961 local terms energy: -212.995708 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -37.860 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: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -459.447254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.447254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447254 (E_RNA) where: Base-Base interactions energy: -263.955 where: short stacking energy: -127.301 Base-Backbone interact. energy: -1.050 local terms energy: -194.441531 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -25.682 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -422.746759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.746759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.746759 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.564 local terms energy: -181.583179 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -24.767 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: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -398.680327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.680327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.680327 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -102.133 Base-Backbone interact. energy: 0.206 local terms energy: -176.547029 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -25.716 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -926.955530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.955530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.955530 (E_RNA) where: Base-Base interactions energy: -651.988 where: short stacking energy: -261.614 Base-Backbone interact. energy: -0.177 local terms energy: -274.790879 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -924.095386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.095386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.095386 (E_RNA) where: Base-Base interactions energy: -644.704 where: short stacking energy: -273.814 Base-Backbone interact. energy: -1.690 local terms energy: -277.702049 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -87.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -831.030944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.030944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.030944 (E_RNA) where: Base-Base interactions energy: -572.794 where: short stacking energy: -253.838 Base-Backbone interact. energy: 0.280 local terms energy: -258.517069 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -74.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -830.538992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.538992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.538992 (E_RNA) where: Base-Base interactions energy: -564.163 where: short stacking energy: -231.618 Base-Backbone interact. energy: -0.435 local terms energy: -265.940873 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -809.252471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.252471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.252471 (E_RNA) where: Base-Base interactions energy: -568.016 where: short stacking energy: -227.814 Base-Backbone interact. energy: 1.765 local terms energy: -243.001028 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -64.821 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: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -784.011027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.011027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.011027 (E_RNA) where: Base-Base interactions energy: -527.481 where: short stacking energy: -230.092 Base-Backbone interact. energy: 1.525 local terms energy: -258.055039 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -628.346781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.346781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.346781 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -172.124 Base-Backbone interact. energy: 0.174 local terms energy: -200.927067 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.181 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -432.987860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.987860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.987860 (E_RNA) where: Base-Base interactions energy: -271.645 where: short stacking energy: -150.526 Base-Backbone interact. energy: 3.179 local terms energy: -164.521474 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -30.232 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -452.689540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.689540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.689540 (E_RNA) where: Base-Base interactions energy: -280.297 where: short stacking energy: -123.389 Base-Backbone interact. energy: 0.328 local terms energy: -172.720950 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -377.196059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.196059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.196059 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -108.875 Base-Backbone interact. energy: -0.278 local terms energy: -150.740247 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -930.870235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.870235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.870235 (E_RNA) where: Base-Base interactions energy: -651.016 where: short stacking energy: -266.081 Base-Backbone interact. energy: 0.112 local terms energy: -279.966034 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -78.234 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -920.429507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.429507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.429507 (E_RNA) where: Base-Base interactions energy: -646.249 where: short stacking energy: -253.905 Base-Backbone interact. energy: 0.162 local terms energy: -274.342671 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -72.355 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -838.554055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.554055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.554055 (E_RNA) where: Base-Base interactions energy: -576.963 where: short stacking energy: -254.297 Base-Backbone interact. energy: -0.370 local terms energy: -261.221140 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -73.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -820.101702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.101702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.101702 (E_RNA) where: Base-Base interactions energy: -555.635 where: short stacking energy: -238.034 Base-Backbone interact. energy: 0.697 local terms energy: -265.163280 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -814.360561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.360561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.360561 (E_RNA) where: Base-Base interactions energy: -561.815 where: short stacking energy: -232.977 Base-Backbone interact. energy: -1.368 local terms energy: -251.177138 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -72.147 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -799.443525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.443525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.443525 (E_RNA) where: Base-Base interactions energy: -554.876 where: short stacking energy: -228.791 Base-Backbone interact. energy: -0.344 local terms energy: -244.224195 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -78.797 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -693.053564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.053564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.053564 (E_RNA) where: Base-Base interactions energy: -479.731 where: short stacking energy: -204.761 Base-Backbone interact. energy: 0.220 local terms energy: -213.542109 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -58.596 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: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -442.349808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.349808 (E_RNA) where: Base-Base interactions energy: -256.553 where: short stacking energy: -121.189 Base-Backbone interact. energy: -1.175 local terms energy: -184.622287 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -19.236 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -455.524708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.524708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.524708 (E_RNA) where: Base-Base interactions energy: -266.467 where: short stacking energy: -131.087 Base-Backbone interact. energy: 0.864 local terms energy: -189.921734 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -28.845 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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -367.388786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.388786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.388786 (E_RNA) where: Base-Base interactions energy: -185.891 where: short stacking energy: -98.610 Base-Backbone interact. energy: 0.390 local terms energy: -181.887292 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -16.805 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: 245 Temperature: 0.900000 Total energy: -943.744583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.744583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.744583 (E_RNA) where: Base-Base interactions energy: -641.125 where: short stacking energy: -265.601 Base-Backbone interact. energy: -1.117 local terms energy: -301.503308 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -86.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -870.756200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.756200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.756200 (E_RNA) where: Base-Base interactions energy: -586.044 where: short stacking energy: -260.794 Base-Backbone interact. energy: -0.801 local terms energy: -283.911249 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -87.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -887.475001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.475001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.475001 (E_RNA) where: Base-Base interactions energy: -611.190 where: short stacking energy: -239.844 Base-Backbone interact. energy: -2.395 local terms energy: -273.890171 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -841.688102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.688102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.688102 (E_RNA) where: Base-Base interactions energy: -589.923 where: short stacking energy: -243.482 Base-Backbone interact. energy: -0.796 local terms energy: -250.969731 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -64.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -810.126512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.126512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.126512 (E_RNA) where: Base-Base interactions energy: -542.286 where: short stacking energy: -235.390 Base-Backbone interact. energy: -0.172 local terms energy: -267.668568 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -73.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -798.255295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.255295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.255295 (E_RNA) where: Base-Base interactions energy: -538.232 where: short stacking energy: -235.220 Base-Backbone interact. energy: 0.082 local terms energy: -260.105427 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -698.273510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.273510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.273510 (E_RNA) where: Base-Base interactions energy: -475.483 where: short stacking energy: -211.873 Base-Backbone interact. energy: -0.668 local terms energy: -222.122841 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -458.068098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.068098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.068098 (E_RNA) where: Base-Base interactions energy: -273.217 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.555 local terms energy: -184.296106 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -440.786610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.786610 (E_RNA) where: Base-Base interactions energy: -256.610 where: short stacking energy: -105.746 Base-Backbone interact. energy: -1.555 local terms energy: -182.621456 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -326.127011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.127011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.127011 (E_RNA) where: Base-Base interactions energy: -165.926 where: short stacking energy: -73.694 Base-Backbone interact. energy: -0.018 local terms energy: -160.182260 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -930.202563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.202563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.202563 (E_RNA) where: Base-Base interactions energy: -631.991 where: short stacking energy: -262.724 Base-Backbone interact. energy: -1.600 local terms energy: -296.612000 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -61.121 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -874.510934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.510934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.510934 (E_RNA) where: Base-Base interactions energy: -600.611 where: short stacking energy: -253.392 Base-Backbone interact. energy: -0.794 local terms energy: -273.105567 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -77.318 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -899.880695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.880695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.880695 (E_RNA) where: Base-Base interactions energy: -619.644 where: short stacking energy: -256.603 Base-Backbone interact. energy: -0.808 local terms energy: -279.429039 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -76.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -855.278143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.278143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.278143 (E_RNA) where: Base-Base interactions energy: -578.418 where: short stacking energy: -240.773 Base-Backbone interact. energy: -0.935 local terms energy: -275.924848 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -73.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -810.390039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.390039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.390039 (E_RNA) where: Base-Base interactions energy: -539.333 where: short stacking energy: -234.768 Base-Backbone interact. energy: -0.207 local terms energy: -270.850519 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -77.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -784.377646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.377646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.377646 (E_RNA) where: Base-Base interactions energy: -535.844 where: short stacking energy: -231.756 Base-Backbone interact. energy: 0.926 local terms energy: -249.459616 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -74.207 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -710.533967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.533967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.533967 (E_RNA) where: Base-Base interactions energy: -479.829 where: short stacking energy: -191.410 Base-Backbone interact. energy: -0.386 local terms energy: -230.318821 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -58.953 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -434.017855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.017855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.017855 (E_RNA) where: Base-Base interactions energy: -244.723 where: short stacking energy: -120.461 Base-Backbone interact. energy: 0.104 local terms energy: -189.398531 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -15.503 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: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -435.438485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.438485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.438485 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -131.749 Base-Backbone interact. energy: 7.412 local terms energy: -173.802991 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -376.060463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.060463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.060463 (E_RNA) where: Base-Base interactions energy: -204.004 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.650 local terms energy: -171.406936 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -929.666138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.666138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.666138 (E_RNA) where: Base-Base interactions energy: -644.976 where: short stacking energy: -273.330 Base-Backbone interact. energy: -1.295 local terms energy: -283.394776 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -910.793651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.793651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.793651 (E_RNA) where: Base-Base interactions energy: -622.357 where: short stacking energy: -264.100 Base-Backbone interact. energy: -1.553 local terms energy: -286.882890 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -870.440448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.440448 (E_RNA) where: Base-Base interactions energy: -596.014 where: short stacking energy: -250.621 Base-Backbone interact. energy: -0.154 local terms energy: -274.272428 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -848.553720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.553720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.553720 (E_RNA) where: Base-Base interactions energy: -584.175 where: short stacking energy: -236.268 Base-Backbone interact. energy: -1.333 local terms energy: -263.045634 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -810.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.610086 (E_RNA) where: Base-Base interactions energy: -537.753 where: short stacking energy: -218.738 Base-Backbone interact. energy: -1.280 local terms energy: -271.576805 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -81.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -792.504914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.504914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.504914 (E_RNA) where: Base-Base interactions energy: -552.094 where: short stacking energy: -239.307 Base-Backbone interact. energy: 0.465 local terms energy: -240.875893 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -67.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -656.830711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.830711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.830711 (E_RNA) where: Base-Base interactions energy: -446.748 where: short stacking energy: -189.864 Base-Backbone interact. energy: -0.387 local terms energy: -209.695769 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -42.901 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -476.821223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.821223 (E_RNA) where: Base-Base interactions energy: -285.467 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.445 local terms energy: -190.909665 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -411.229160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.229160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.229160 (E_RNA) where: Base-Base interactions energy: -249.909 where: short stacking energy: -112.675 Base-Backbone interact. energy: -1.126 local terms energy: -160.194111 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -355.270110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.270110 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -78.953 Base-Backbone interact. energy: -1.685 local terms energy: -147.081213 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -926.997527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.997527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.997527 (E_RNA) where: Base-Base interactions energy: -639.956 where: short stacking energy: -260.555 Base-Backbone interact. energy: -1.690 local terms energy: -285.350922 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -72.082 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -930.978381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.978381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.978381 (E_RNA) where: Base-Base interactions energy: -654.806 where: short stacking energy: -270.779 Base-Backbone interact. energy: -1.435 local terms energy: -274.736756 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -77.362 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -855.956145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.956145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.956145 (E_RNA) where: Base-Base interactions energy: -587.950 where: short stacking energy: -257.607 Base-Backbone interact. energy: -0.756 local terms energy: -267.250505 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -79.727 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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -857.831303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.831303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.831303 (E_RNA) where: Base-Base interactions energy: -593.503 where: short stacking energy: -237.500 Base-Backbone interact. energy: 1.519 local terms energy: -265.847107 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -72.144 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -801.270076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.270076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.270076 (E_RNA) where: Base-Base interactions energy: -567.258 where: short stacking energy: -258.084 Base-Backbone interact. energy: -0.318 local terms energy: -233.694144 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -75.540 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -792.093964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.093964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.093964 (E_RNA) where: Base-Base interactions energy: -547.398 where: short stacking energy: -240.056 Base-Backbone interact. energy: -0.736 local terms energy: -243.959960 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -644.624459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.624459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.624459 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.069 local terms energy: -214.630432 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -42.603 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -497.682332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.682332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.682332 (E_RNA) where: Base-Base interactions energy: -291.363 where: short stacking energy: -126.059 Base-Backbone interact. energy: 0.620 local terms energy: -206.939211 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -29.719 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -426.706080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.706080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.706080 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -120.091 Base-Backbone interact. energy: -1.837 local terms energy: -165.384105 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -18.360 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -349.369647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.369647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.369647 (E_RNA) where: Base-Base interactions energy: -190.952 where: short stacking energy: -94.788 Base-Backbone interact. energy: 1.520 local terms energy: -159.938482 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -950.330903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.330903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.330903 (E_RNA) where: Base-Base interactions energy: -658.229 where: short stacking energy: -272.372 Base-Backbone interact. energy: -0.858 local terms energy: -291.244053 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -85.463 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -926.216396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.216396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.216396 (E_RNA) where: Base-Base interactions energy: -637.643 where: short stacking energy: -262.407 Base-Backbone interact. energy: -1.352 local terms energy: -287.221693 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -77.319 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -850.044183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.044183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.044183 (E_RNA) where: Base-Base interactions energy: -563.809 where: short stacking energy: -259.439 Base-Backbone interact. energy: -2.502 local terms energy: -283.734086 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -83.326 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -818.167075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.167075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.167075 (E_RNA) where: Base-Base interactions energy: -564.975 where: short stacking energy: -240.329 Base-Backbone interact. energy: -0.208 local terms energy: -252.983274 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -71.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -794.497927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.497927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.497927 (E_RNA) where: Base-Base interactions energy: -552.555 where: short stacking energy: -236.676 Base-Backbone interact. energy: -0.520 local terms energy: -241.423378 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -763.956456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.956456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.956456 (E_RNA) where: Base-Base interactions energy: -530.580 where: short stacking energy: -215.662 Base-Backbone interact. energy: 2.240 local terms energy: -235.616860 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -61.369 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -660.650217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.650217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.650217 (E_RNA) where: Base-Base interactions energy: -453.163 where: short stacking energy: -192.049 Base-Backbone interact. energy: -0.041 local terms energy: -207.446374 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -475.143310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.143310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.143310 (E_RNA) where: Base-Base interactions energy: -294.019 where: short stacking energy: -134.562 Base-Backbone interact. energy: 0.070 local terms energy: -181.194493 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -421.244995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.244995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.244995 (E_RNA) where: Base-Base interactions energy: -267.130 where: short stacking energy: -107.132 Base-Backbone interact. energy: 2.477 local terms energy: -156.591996 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -356.492468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.492468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.492468 (E_RNA) where: Base-Base interactions energy: -176.064 where: short stacking energy: -74.690 Base-Backbone interact. energy: -0.966 local terms energy: -179.462482 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -944.911993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.911993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.911993 (E_RNA) where: Base-Base interactions energy: -651.483 where: short stacking energy: -281.455 Base-Backbone interact. energy: -0.622 local terms energy: -292.807368 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -87.452 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -926.095482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.095482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.095482 (E_RNA) where: Base-Base interactions energy: -651.275 where: short stacking energy: -252.370 Base-Backbone interact. energy: -1.069 local terms energy: -273.752270 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -77.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -851.073161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.073161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.073161 (E_RNA) where: Base-Base interactions energy: -574.218 where: short stacking energy: -251.167 Base-Backbone interact. energy: -0.025 local terms energy: -276.829674 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -74.901 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -829.789096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.789096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.789096 (E_RNA) where: Base-Base interactions energy: -578.829 where: short stacking energy: -223.597 Base-Backbone interact. energy: -0.825 local terms energy: -250.135311 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -798.594088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.594088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.594088 (E_RNA) where: Base-Base interactions energy: -537.833 where: short stacking energy: -234.724 Base-Backbone interact. energy: -0.200 local terms energy: -260.561743 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -79.362 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -772.710096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.710096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.710096 (E_RNA) where: Base-Base interactions energy: -529.691 where: short stacking energy: -222.348 Base-Backbone interact. energy: -0.326 local terms energy: -242.692447 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -74.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -628.727442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.727442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.727442 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.562 local terms energy: -198.936849 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.367 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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -454.949998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.949998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.949998 (E_RNA) where: Base-Base interactions energy: -254.114 where: short stacking energy: -125.264 Base-Backbone interact. energy: 3.014 local terms energy: -203.849182 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -440.152487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.152487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.152487 (E_RNA) where: Base-Base interactions energy: -270.382 where: short stacking energy: -135.771 Base-Backbone interact. energy: 0.132 local terms energy: -169.902467 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -23.887 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -360.501381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.501381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.501381 (E_RNA) where: Base-Base interactions energy: -209.726 where: short stacking energy: -94.834 Base-Backbone interact. energy: 1.725 local terms energy: -152.500909 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -16.420 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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -935.877886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.877886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.877886 (E_RNA) where: Base-Base interactions energy: -659.723 where: short stacking energy: -264.367 Base-Backbone interact. energy: -1.077 local terms energy: -275.078067 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -83.601 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -946.147152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.147152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.147152 (E_RNA) where: Base-Base interactions energy: -652.248 where: short stacking energy: -270.190 Base-Backbone interact. energy: -1.301 local terms energy: -292.598902 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -857.518056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.518056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.518056 (E_RNA) where: Base-Base interactions energy: -574.989 where: short stacking energy: -255.577 Base-Backbone interact. energy: -0.651 local terms energy: -281.878487 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -77.815 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -842.729396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.729396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.729396 (E_RNA) where: Base-Base interactions energy: -583.609 where: short stacking energy: -234.782 Base-Backbone interact. energy: -0.881 local terms energy: -258.239470 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -64.676 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -797.254405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.254405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.254405 (E_RNA) where: Base-Base interactions energy: -535.907 where: short stacking energy: -221.731 Base-Backbone interact. energy: 0.729 local terms energy: -262.076353 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -75.028 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -780.825731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.825731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.825731 (E_RNA) where: Base-Base interactions energy: -529.539 where: short stacking energy: -227.946 Base-Backbone interact. energy: 0.195 local terms energy: -251.481442 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -578.986514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986514 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -174.874 Base-Backbone interact. energy: 3.910 local terms energy: -203.925603 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -467.147695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.147695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.147695 (E_RNA) where: Base-Base interactions energy: -273.012 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.240 local terms energy: -193.896452 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -26.120 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -457.535961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.535961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.535961 (E_RNA) where: Base-Base interactions energy: -265.348 where: short stacking energy: -115.097 Base-Backbone interact. energy: 0.630 local terms energy: -192.818312 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -23.310 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: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -354.997101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.997101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.997101 (E_RNA) where: Base-Base interactions energy: -209.768 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.085 local terms energy: -145.143531 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -932.697460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.697460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.697460 (E_RNA) where: Base-Base interactions energy: -654.608 where: short stacking energy: -260.969 Base-Backbone interact. energy: -1.367 local terms energy: -276.722575 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -79.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -922.987352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.987352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.987352 (E_RNA) where: Base-Base interactions energy: -647.821 where: short stacking energy: -254.311 Base-Backbone interact. energy: -1.202 local terms energy: -273.964881 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -871.313056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.313056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.313056 (E_RNA) where: Base-Base interactions energy: -598.345 where: short stacking energy: -236.485 Base-Backbone interact. energy: -2.053 local terms energy: -270.914210 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -69.744 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -828.286185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.286185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.286185 (E_RNA) where: Base-Base interactions energy: -567.305 where: short stacking energy: -236.870 Base-Backbone interact. energy: -1.528 local terms energy: -259.453043 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -81.020 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: 252 Temperature: 1.100000 Total energy: -804.929035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.929035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.929035 (E_RNA) where: Base-Base interactions energy: -549.340 where: short stacking energy: -231.327 Base-Backbone interact. energy: 1.930 local terms energy: -257.518801 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -73.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -768.156272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.156272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.156272 (E_RNA) where: Base-Base interactions energy: -534.249 where: short stacking energy: -215.363 Base-Backbone interact. energy: -0.344 local terms energy: -233.563815 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -71.231 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -640.036839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.036839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.036839 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -178.312 Base-Backbone interact. energy: -0.992 local terms energy: -212.302858 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -47.337 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -450.888880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.888880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888880 (E_RNA) where: Base-Base interactions energy: -270.348 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.942 local terms energy: -179.598337 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -33.897 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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -497.213235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.213235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.213235 (E_RNA) where: Base-Base interactions energy: -301.126 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.477 local terms energy: -195.609715 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -375.533194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.533194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.533194 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -103.694 Base-Backbone interact. energy: 5.271 local terms energy: -168.446691 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -19.720 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -948.943332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.943332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.943332 (E_RNA) where: Base-Base interactions energy: -653.153 where: short stacking energy: -271.014 Base-Backbone interact. energy: 0.333 local terms energy: -296.123619 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -85.221 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -895.038564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.038564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.038564 (E_RNA) where: Base-Base interactions energy: -630.382 where: short stacking energy: -242.163 Base-Backbone interact. energy: -0.932 local terms energy: -263.724256 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -915.617042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.617042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.617042 (E_RNA) where: Base-Base interactions energy: -640.402 where: short stacking energy: -266.535 Base-Backbone interact. energy: -0.420 local terms energy: -274.795449 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -822.119338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.119338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.119338 (E_RNA) where: Base-Base interactions energy: -553.649 where: short stacking energy: -224.704 Base-Backbone interact. energy: -0.124 local terms energy: -268.346468 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -46.212 tors. eta vs tors. theta energy: -75.500 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -826.568693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.568693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.568693 (E_RNA) where: Base-Base interactions energy: -576.203 where: short stacking energy: -244.319 Base-Backbone interact. energy: -0.965 local terms energy: -249.400960 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -67.108 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -736.212029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.212029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.212029 (E_RNA) where: Base-Base interactions energy: -509.987 where: short stacking energy: -187.275 Base-Backbone interact. energy: -1.789 local terms energy: -224.436131 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -667.754106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.754106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.754106 (E_RNA) where: Base-Base interactions energy: -445.977 where: short stacking energy: -188.738 Base-Backbone interact. energy: -0.114 local terms energy: -221.663235 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -447.228641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.228641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.228641 (E_RNA) where: Base-Base interactions energy: -277.877 where: short stacking energy: -134.629 Base-Backbone interact. energy: -1.543 local terms energy: -167.808239 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -25.905 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -490.748039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.748039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748039 (E_RNA) where: Base-Base interactions energy: -290.942 where: short stacking energy: -131.214 Base-Backbone interact. energy: -1.151 local terms energy: -198.654676 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -29.435 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: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -364.978676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.978676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.978676 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -91.982 Base-Backbone interact. energy: 0.128 local terms energy: -158.349585 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -24.762 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: 254 Temperature: 0.900000 Total energy: -942.334141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.334141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.334141 (E_RNA) where: Base-Base interactions energy: -652.284 where: short stacking energy: -277.303 Base-Backbone interact. energy: -1.348 local terms energy: -288.701347 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -81.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -913.826644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.826644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.826644 (E_RNA) where: Base-Base interactions energy: -639.516 where: short stacking energy: -269.089 Base-Backbone interact. energy: 0.711 local terms energy: -275.022024 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -78.196 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -891.219984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.219984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.219984 (E_RNA) where: Base-Base interactions energy: -622.347 where: short stacking energy: -251.592 Base-Backbone interact. energy: -1.199 local terms energy: -267.673996 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -814.030648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.030648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.030648 (E_RNA) where: Base-Base interactions energy: -546.989 where: short stacking energy: -238.825 Base-Backbone interact. energy: 0.529 local terms energy: -267.570556 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -79.249 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -850.424008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.424008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.424008 (E_RNA) where: Base-Base interactions energy: -582.008 where: short stacking energy: -238.191 Base-Backbone interact. energy: 2.257 local terms energy: -270.673340 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -766.836983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.836983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.836983 (E_RNA) where: Base-Base interactions energy: -533.793 where: short stacking energy: -225.047 Base-Backbone interact. energy: -0.342 local terms energy: -232.702127 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -672.868522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.868522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.868522 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -175.300 Base-Backbone interact. energy: -0.804 local terms energy: -227.437267 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -48.510 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -495.009421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.009421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.009421 (E_RNA) where: Base-Base interactions energy: -303.934 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.920 local terms energy: -190.155695 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -31.512 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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -469.898129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.898129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.898129 (E_RNA) where: Base-Base interactions energy: -268.232 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.040 local terms energy: -201.626197 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -17.424 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -391.221862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.221862 (E_RNA) where: Base-Base interactions energy: -220.692 where: short stacking energy: -107.014 Base-Backbone interact. energy: 1.377 local terms energy: -171.906848 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -931.207749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.207749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.207749 (E_RNA) where: Base-Base interactions energy: -651.074 where: short stacking energy: -273.047 Base-Backbone interact. energy: -0.512 local terms energy: -279.622216 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -82.810 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -916.712247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.712247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.712247 (E_RNA) where: Base-Base interactions energy: -635.602 where: short stacking energy: -258.754 Base-Backbone interact. energy: 1.344 local terms energy: -282.454069 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -77.053 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -910.100131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.100131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.100131 (E_RNA) where: Base-Base interactions energy: -641.185 where: short stacking energy: -259.417 Base-Backbone interact. energy: -0.891 local terms energy: -268.023858 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -77.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -836.072724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.072724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.072724 (E_RNA) where: Base-Base interactions energy: -547.839 where: short stacking energy: -234.720 Base-Backbone interact. energy: -0.299 local terms energy: -287.934442 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -59.705 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -77.467 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -808.542745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.542745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.542745 (E_RNA) where: Base-Base interactions energy: -546.864 where: short stacking energy: -235.817 Base-Backbone interact. energy: -1.596 local terms energy: -260.082884 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -740.397217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.397217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.397217 (E_RNA) where: Base-Base interactions energy: -508.286 where: short stacking energy: -218.723 Base-Backbone interact. energy: -0.627 local terms energy: -231.483968 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -64.504 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: 255 Temperature: 1.200000 Total energy: -680.051826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.051826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.051826 (E_RNA) where: Base-Base interactions energy: -465.518 where: short stacking energy: -197.513 Base-Backbone interact. energy: -0.261 local terms energy: -214.273069 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -55.093 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -509.436526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.436526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.436526 (E_RNA) where: Base-Base interactions energy: -317.588 where: short stacking energy: -125.481 Base-Backbone interact. energy: -1.273 local terms energy: -190.575146 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -438.324352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.324352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.324352 (E_RNA) where: Base-Base interactions energy: -264.715 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.853 local terms energy: -172.756664 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -21.648 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -356.099882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.099882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.099882 (E_RNA) where: Base-Base interactions energy: -211.547 where: short stacking energy: -99.935 Base-Backbone interact. energy: -1.856 local terms energy: -142.697074 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -16.815 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: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -930.676985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.676985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.676985 (E_RNA) where: Base-Base interactions energy: -653.918 where: short stacking energy: -278.692 Base-Backbone interact. energy: -0.661 local terms energy: -276.097944 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -86.947 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -914.611297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.611297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.611297 (E_RNA) where: Base-Base interactions energy: -625.167 where: short stacking energy: -267.725 Base-Backbone interact. energy: -0.950 local terms energy: -288.494858 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -80.403 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -900.082966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.082966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.082966 (E_RNA) where: Base-Base interactions energy: -631.138 where: short stacking energy: -248.166 Base-Backbone interact. energy: -0.836 local terms energy: -268.108391 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -82.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -824.277942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.277942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.277942 (E_RNA) where: Base-Base interactions energy: -553.306 where: short stacking energy: -231.272 Base-Backbone interact. energy: 0.614 local terms energy: -271.586224 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -70.436 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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -802.291999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.291999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.291999 (E_RNA) where: Base-Base interactions energy: -558.761 where: short stacking energy: -246.675 Base-Backbone interact. energy: 0.283 local terms energy: -243.813954 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -756.767780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.767780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.767780 (E_RNA) where: Base-Base interactions energy: -540.393 where: short stacking energy: -226.894 Base-Backbone interact. energy: -0.298 local terms energy: -216.077238 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -681.103962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.103962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.103962 (E_RNA) where: Base-Base interactions energy: -469.498 where: short stacking energy: -177.118 Base-Backbone interact. energy: 0.182 local terms energy: -211.788197 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -500.968099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.968099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.968099 (E_RNA) where: Base-Base interactions energy: -295.061 where: short stacking energy: -135.025 Base-Backbone interact. energy: -1.381 local terms energy: -204.526737 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -402.634275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.634275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.634275 (E_RNA) where: Base-Base interactions energy: -257.254 where: short stacking energy: -105.210 Base-Backbone interact. energy: -1.158 local terms energy: -144.222162 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -392.519244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.519244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.519244 (E_RNA) where: Base-Base interactions energy: -227.635 where: short stacking energy: -99.944 Base-Backbone interact. energy: -1.217 local terms energy: -163.667477 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -950.381307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.381307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.381307 (E_RNA) where: Base-Base interactions energy: -640.649 where: short stacking energy: -276.528 Base-Backbone interact. energy: -0.572 local terms energy: -309.159897 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -91.199 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -916.899354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.899354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.899354 (E_RNA) where: Base-Base interactions energy: -641.825 where: short stacking energy: -259.312 Base-Backbone interact. energy: -0.297 local terms energy: -274.777588 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -81.117 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: 257 Temperature: 1.000000 Total energy: -887.700232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.700232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.700232 (E_RNA) where: Base-Base interactions energy: -612.194 where: short stacking energy: -247.460 Base-Backbone interact. energy: 1.120 local terms energy: -276.626744 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -72.456 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -823.359334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.359334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.359334 (E_RNA) where: Base-Base interactions energy: -556.353 where: short stacking energy: -235.225 Base-Backbone interact. energy: 1.837 local terms energy: -268.843782 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -77.367 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -801.019763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.019763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.019763 (E_RNA) where: Base-Base interactions energy: -537.161 where: short stacking energy: -238.652 Base-Backbone interact. energy: -1.031 local terms energy: -262.827494 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -77.239 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -764.209250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.209250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.209250 (E_RNA) where: Base-Base interactions energy: -509.238 where: short stacking energy: -206.994 Base-Backbone interact. energy: -1.048 local terms energy: -253.923224 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -636.265771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.265771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.265771 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -180.951 Base-Backbone interact. energy: -0.726 local terms energy: -218.044171 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -499.006480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.006480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.006480 (E_RNA) where: Base-Base interactions energy: -319.518 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.579 local terms energy: -178.909295 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -27.067 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -401.487319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.487319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.487319 (E_RNA) where: Base-Base interactions energy: -233.889 where: short stacking energy: -110.857 Base-Backbone interact. energy: -1.220 local terms energy: -166.378330 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -11.593 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -403.387222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.387222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.387222 (E_RNA) where: Base-Base interactions energy: -229.917 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.844 local terms energy: -172.626295 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -28.093 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -933.188983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.188983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.188983 (E_RNA) where: Base-Base interactions energy: -641.928 where: short stacking energy: -267.786 Base-Backbone interact. energy: -1.775 local terms energy: -289.486442 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -87.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -917.937578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.937578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.937578 (E_RNA) where: Base-Base interactions energy: -642.149 where: short stacking energy: -256.070 Base-Backbone interact. energy: -1.025 local terms energy: -274.762948 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -75.715 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -845.104171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.104171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.104171 (E_RNA) where: Base-Base interactions energy: -580.057 where: short stacking energy: -240.181 Base-Backbone interact. energy: 1.378 local terms energy: -266.425400 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -77.236 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -887.160519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.160519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.160519 (E_RNA) where: Base-Base interactions energy: -624.388 where: short stacking energy: -246.006 Base-Backbone interact. energy: -2.316 local terms energy: -260.455843 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -77.313 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -801.578938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.578938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.578938 (E_RNA) where: Base-Base interactions energy: -537.949 where: short stacking energy: -240.884 Base-Backbone interact. energy: -0.087 local terms energy: -263.542671 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -75.277 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: 258 Temperature: 1.150000 Total energy: -778.226685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.226685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.226685 (E_RNA) where: Base-Base interactions energy: -533.569 where: short stacking energy: -230.449 Base-Backbone interact. energy: -0.392 local terms energy: -244.265859 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -652.537716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.537716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.537716 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -189.505 Base-Backbone interact. energy: 0.389 local terms energy: -243.109045 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -54.736 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -494.991985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.991985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.991985 (E_RNA) where: Base-Base interactions energy: -329.797 where: short stacking energy: -143.479 Base-Backbone interact. energy: 2.306 local terms energy: -167.500612 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -403.555436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.555436 (E_RNA) where: Base-Base interactions energy: -243.886 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.630 local terms energy: -159.039908 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -22.722 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -382.688739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.688739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.688739 (E_RNA) where: Base-Base interactions energy: -212.628 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.091 local terms energy: -169.968893 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -14.412 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: 259 Temperature: 0.900000 Total energy: -924.744292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.744292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.744292 (E_RNA) where: Base-Base interactions energy: -634.756 where: short stacking energy: -269.256 Base-Backbone interact. energy: -3.083 local terms energy: -286.905051 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -79.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -873.683302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.683302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.683302 (E_RNA) where: Base-Base interactions energy: -596.905 where: short stacking energy: -258.494 Base-Backbone interact. energy: -0.215 local terms energy: -276.563391 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -85.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -904.625718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.625718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.625718 (E_RNA) where: Base-Base interactions energy: -628.131 where: short stacking energy: -252.501 Base-Backbone interact. energy: -1.385 local terms energy: -275.109826 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -75.354 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -864.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.049558 (E_RNA) where: Base-Base interactions energy: -596.578 where: short stacking energy: -233.172 Base-Backbone interact. energy: -1.467 local terms energy: -266.004419 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -67.668 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -788.371332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.371332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.371332 (E_RNA) where: Base-Base interactions energy: -541.297 where: short stacking energy: -238.116 Base-Backbone interact. energy: -1.175 local terms energy: -245.899504 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -69.821 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -783.274662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.274662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.274662 (E_RNA) where: Base-Base interactions energy: -545.870 where: short stacking energy: -228.901 Base-Backbone interact. energy: -1.474 local terms energy: -235.930436 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -62.971 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -625.477763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.477763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.477763 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -167.559 Base-Backbone interact. energy: 0.253 local terms energy: -212.370294 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -44.504 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -491.618126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618126 (E_RNA) where: Base-Base interactions energy: -296.625 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.806 local terms energy: -194.186710 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -23.816 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -422.846720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.846720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.846720 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.053 local terms energy: -171.871087 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -26.989 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -351.121234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.121234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.121234 (E_RNA) where: Base-Base interactions energy: -195.867 where: short stacking energy: -94.425 Base-Backbone interact. energy: -0.538 local terms energy: -154.716039 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -29.128 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: 260 Temperature: 0.900000 Total energy: -920.797209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.797209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.797209 (E_RNA) where: Base-Base interactions energy: -635.958 where: short stacking energy: -251.501 Base-Backbone interact. energy: -0.964 local terms energy: -283.874667 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -80.640 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -864.610774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.610774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.610774 (E_RNA) where: Base-Base interactions energy: -577.186 where: short stacking energy: -249.630 Base-Backbone interact. energy: -0.028 local terms energy: -287.396341 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -83.880 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: 260 Temperature: 1.000000 Total energy: -878.313680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.313680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.313680 (E_RNA) where: Base-Base interactions energy: -612.709 where: short stacking energy: -247.353 Base-Backbone interact. energy: -1.157 local terms energy: -264.446959 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -76.900 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -871.847450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.847450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.847450 (E_RNA) where: Base-Base interactions energy: -626.856 where: short stacking energy: -246.088 Base-Backbone interact. energy: -0.525 local terms energy: -244.466681 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -71.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -809.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.274413 (E_RNA) where: Base-Base interactions energy: -557.432 where: short stacking energy: -229.736 Base-Backbone interact. energy: -0.858 local terms energy: -250.984242 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -781.866121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.866121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.866121 (E_RNA) where: Base-Base interactions energy: -526.916 where: short stacking energy: -224.914 Base-Backbone interact. energy: 2.605 local terms energy: -257.555015 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -69.065 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -642.389815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.389815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.389815 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -163.252 Base-Backbone interact. energy: -1.809 local terms energy: -224.177224 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -431.344694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.344694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.344694 (E_RNA) where: Base-Base interactions energy: -240.121 where: short stacking energy: -114.313 Base-Backbone interact. energy: 0.550 local terms energy: -191.774144 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -20.418 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -453.340125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.340125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.340125 (E_RNA) where: Base-Base interactions energy: -269.462 where: short stacking energy: -114.354 Base-Backbone interact. energy: -0.788 local terms energy: -183.090358 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -336.241778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.241778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.241778 (E_RNA) where: Base-Base interactions energy: -195.945 where: short stacking energy: -79.463 Base-Backbone interact. energy: 0.593 local terms energy: -140.889402 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -5.817 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: 261 Temperature: 0.900000 Total energy: -923.215755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.215755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.215755 (E_RNA) where: Base-Base interactions energy: -648.244 where: short stacking energy: -275.178 Base-Backbone interact. energy: -0.429 local terms energy: -274.543091 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -79.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -877.015434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.015434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.015434 (E_RNA) where: Base-Base interactions energy: -605.395 where: short stacking energy: -260.598 Base-Backbone interact. energy: 0.061 local terms energy: -271.681498 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -83.582 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -893.020386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.020386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.020386 (E_RNA) where: Base-Base interactions energy: -610.529 where: short stacking energy: -248.455 Base-Backbone interact. energy: -0.250 local terms energy: -282.241396 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -76.064 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -889.546031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.546031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.546031 (E_RNA) where: Base-Base interactions energy: -622.802 where: short stacking energy: -237.678 Base-Backbone interact. energy: -0.422 local terms energy: -266.322413 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -811.916113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.916113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.916113 (E_RNA) where: Base-Base interactions energy: -559.081 where: short stacking energy: -232.993 Base-Backbone interact. energy: -1.227 local terms energy: -251.607845 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -73.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -800.364542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.364542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.364542 (E_RNA) where: Base-Base interactions energy: -556.016 where: short stacking energy: -232.706 Base-Backbone interact. energy: -1.866 local terms energy: -242.482472 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -70.124 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: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -644.584189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.584189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.584189 (E_RNA) where: Base-Base interactions energy: -425.147 where: short stacking energy: -181.364 Base-Backbone interact. energy: 0.298 local terms energy: -219.734890 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -482.748994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.748994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.748994 (E_RNA) where: Base-Base interactions energy: -292.154 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.152 local terms energy: -190.443214 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -39.593 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -429.619480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.619480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.619480 (E_RNA) where: Base-Base interactions energy: -238.282 where: short stacking energy: -124.377 Base-Backbone interact. energy: 0.266 local terms energy: -191.603534 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -408.261867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.261867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.261867 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.200 local terms energy: -164.447055 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -20.515 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: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -923.623761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.623761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.623761 (E_RNA) where: Base-Base interactions energy: -657.497 where: short stacking energy: -264.251 Base-Backbone interact. energy: -1.252 local terms energy: -264.874908 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -71.357 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -863.160135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.160135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.160135 (E_RNA) where: Base-Base interactions energy: -579.148 where: short stacking energy: -253.689 Base-Backbone interact. energy: -0.404 local terms energy: -283.608399 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -82.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -894.676552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.676552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.676552 (E_RNA) where: Base-Base interactions energy: -612.339 where: short stacking energy: -248.800 Base-Backbone interact. energy: -0.861 local terms energy: -281.476308 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -75.680 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -882.803983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.803983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.803983 (E_RNA) where: Base-Base interactions energy: -624.234 where: short stacking energy: -241.800 Base-Backbone interact. energy: -1.178 local terms energy: -257.392096 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -71.208 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -786.550058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.550058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.550058 (E_RNA) where: Base-Base interactions energy: -526.314 where: short stacking energy: -219.319 Base-Backbone interact. energy: -0.126 local terms energy: -260.110715 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -76.671 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -782.724426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.724426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.724426 (E_RNA) where: Base-Base interactions energy: -533.292 where: short stacking energy: -222.682 Base-Backbone interact. energy: -0.198 local terms energy: -249.234208 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -82.951 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: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -663.711627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.711627 (E_RNA) where: Base-Base interactions energy: -457.307 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.385 local terms energy: -206.019046 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -511.871380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.871380 (E_RNA) where: Base-Base interactions energy: -336.382 where: short stacking energy: -140.402 Base-Backbone interact. energy: 2.429 local terms energy: -177.917908 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -22.688 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -429.837182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.837182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.837182 (E_RNA) where: Base-Base interactions energy: -248.225 where: short stacking energy: -127.890 Base-Backbone interact. energy: -0.488 local terms energy: -181.124423 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -398.623866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.623866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.623866 (E_RNA) where: Base-Base interactions energy: -230.422 where: short stacking energy: -118.625 Base-Backbone interact. energy: 0.619 local terms energy: -168.820366 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -21.624 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -905.945754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.945754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.945754 (E_RNA) where: Base-Base interactions energy: -628.714 where: short stacking energy: -243.740 Base-Backbone interact. energy: -0.893 local terms energy: -276.339030 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -75.163 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -898.231281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.231281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.231281 (E_RNA) where: Base-Base interactions energy: -625.234 where: short stacking energy: -258.700 Base-Backbone interact. energy: -0.908 local terms energy: -272.089291 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -74.619 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -862.038031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.038031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.038031 (E_RNA) where: Base-Base interactions energy: -591.584 where: short stacking energy: -254.897 Base-Backbone interact. energy: 0.405 local terms energy: -270.859665 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -80.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -871.347368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.347368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.347368 (E_RNA) where: Base-Base interactions energy: -608.560 where: short stacking energy: -247.474 Base-Backbone interact. energy: -1.343 local terms energy: -261.444989 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -75.064 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -797.093413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.093413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.093413 (E_RNA) where: Base-Base interactions energy: -550.619 where: short stacking energy: -234.684 Base-Backbone interact. energy: 0.024 local terms energy: -246.498643 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -68.613 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -786.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.608146 (E_RNA) where: Base-Base interactions energy: -543.801 where: short stacking energy: -225.824 Base-Backbone interact. energy: 0.287 local terms energy: -243.094451 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -76.110 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -670.753609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.753609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.753609 (E_RNA) where: Base-Base interactions energy: -450.624 where: short stacking energy: -198.304 Base-Backbone interact. energy: 0.170 local terms energy: -220.299177 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -504.232108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.232108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.232108 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.917 local terms energy: -179.716873 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -390.125329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.125329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.125329 (E_RNA) where: Base-Base interactions energy: -223.929 where: short stacking energy: -101.524 Base-Backbone interact. energy: 2.860 local terms energy: -169.056450 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -416.701763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.701763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.701763 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -112.108 Base-Backbone interact. energy: -1.139 local terms energy: -187.886003 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -19.003 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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -930.787401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.787401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.787401 (E_RNA) where: Base-Base interactions energy: -640.732 where: short stacking energy: -259.600 Base-Backbone interact. energy: -0.244 local terms energy: -289.811919 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -74.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -899.824141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.824141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.824141 (E_RNA) where: Base-Base interactions energy: -633.937 where: short stacking energy: -248.217 Base-Backbone interact. energy: -1.373 local terms energy: -264.513912 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -78.318 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -837.462338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.462338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.462338 (E_RNA) where: Base-Base interactions energy: -579.088 where: short stacking energy: -248.211 Base-Backbone interact. energy: -0.331 local terms energy: -258.043966 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -80.279 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -857.577281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.577281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.577281 (E_RNA) where: Base-Base interactions energy: -585.708 where: short stacking energy: -247.159 Base-Backbone interact. energy: 0.604 local terms energy: -272.473205 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -75.511 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -766.809827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.809827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.809827 (E_RNA) where: Base-Base interactions energy: -519.541 where: short stacking energy: -204.024 Base-Backbone interact. energy: -1.794 local terms energy: -245.474448 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -755.936985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.936985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.936985 (E_RNA) where: Base-Base interactions energy: -515.348 where: short stacking energy: -218.676 Base-Backbone interact. energy: -0.204 local terms energy: -240.385130 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -690.404472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.404472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.404472 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -196.182 Base-Backbone interact. energy: -0.366 local terms energy: -256.610573 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -59.576 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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -513.210893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.210893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.210893 (E_RNA) where: Base-Base interactions energy: -318.069 where: short stacking energy: -139.180 Base-Backbone interact. energy: -1.767 local terms energy: -193.375008 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -35.305 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -425.149598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.149598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.149598 (E_RNA) where: Base-Base interactions energy: -241.426 where: short stacking energy: -112.127 Base-Backbone interact. energy: 1.087 local terms energy: -184.810304 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -26.265 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: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -371.134924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.134924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.134924 (E_RNA) where: Base-Base interactions energy: -210.086 where: short stacking energy: -108.120 Base-Backbone interact. energy: -1.394 local terms energy: -159.654690 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -7.527 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: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -927.485441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.485441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.485441 (E_RNA) where: Base-Base interactions energy: -641.511 where: short stacking energy: -257.546 Base-Backbone interact. energy: -0.139 local terms energy: -285.836214 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -77.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -909.687761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.687761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.687761 (E_RNA) where: Base-Base interactions energy: -628.428 where: short stacking energy: -263.894 Base-Backbone interact. energy: -1.181 local terms energy: -280.078894 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -80.196 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -837.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.410637 (E_RNA) where: Base-Base interactions energy: -567.045 where: short stacking energy: -245.591 Base-Backbone interact. energy: -0.516 local terms energy: -269.849683 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -80.065 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -841.790846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.790846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.790846 (E_RNA) where: Base-Base interactions energy: -571.983 where: short stacking energy: -230.691 Base-Backbone interact. energy: 1.119 local terms energy: -270.926048 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -776.719817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.719817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.719817 (E_RNA) where: Base-Base interactions energy: -530.411 where: short stacking energy: -202.285 Base-Backbone interact. energy: -1.580 local terms energy: -244.728966 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -712.745731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.745731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.745731 (E_RNA) where: Base-Base interactions energy: -481.134 where: short stacking energy: -192.673 Base-Backbone interact. energy: -0.797 local terms energy: -230.815081 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -706.975942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.975942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.975942 (E_RNA) where: Base-Base interactions energy: -472.697 where: short stacking energy: -191.027 Base-Backbone interact. energy: -0.119 local terms energy: -234.160488 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -53.737 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -530.076183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.076183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.076183 (E_RNA) where: Base-Base interactions energy: -348.008 where: short stacking energy: -142.859 Base-Backbone interact. energy: 0.126 local terms energy: -182.194008 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -30.134 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: 265 Temperature: 1.300000 Total energy: -420.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.925681 (E_RNA) where: Base-Base interactions energy: -248.799 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.407 local terms energy: -171.719058 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -31.699 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -342.478215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.478215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.478215 (E_RNA) where: Base-Base interactions energy: -184.061 where: short stacking energy: -93.322 Base-Backbone interact. energy: -1.891 local terms energy: -156.526304 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -10.656 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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -924.590829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.590829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.590829 (E_RNA) where: Base-Base interactions energy: -642.003 where: short stacking energy: -260.895 Base-Backbone interact. energy: 0.649 local terms energy: -283.236485 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -84.048 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -913.318940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.318940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.318940 (E_RNA) where: Base-Base interactions energy: -632.442 where: short stacking energy: -246.129 Base-Backbone interact. energy: 1.214 local terms energy: -282.091256 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -859.133999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.133999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.133999 (E_RNA) where: Base-Base interactions energy: -593.637 where: short stacking energy: -241.758 Base-Backbone interact. energy: -0.150 local terms energy: -265.346998 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -78.875 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -842.441570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.441570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.441570 (E_RNA) where: Base-Base interactions energy: -588.826 where: short stacking energy: -233.997 Base-Backbone interact. energy: -0.437 local terms energy: -253.178547 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -803.648520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.648520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.648520 (E_RNA) where: Base-Base interactions energy: -561.575 where: short stacking energy: -216.225 Base-Backbone interact. energy: 1.151 local terms energy: -243.224521 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -69.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -699.349889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.349889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.349889 (E_RNA) where: Base-Base interactions energy: -470.865 where: short stacking energy: -202.595 Base-Backbone interact. energy: -0.160 local terms energy: -228.325107 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -60.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -737.840298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.840298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.840298 (E_RNA) where: Base-Base interactions energy: -517.683 where: short stacking energy: -224.552 Base-Backbone interact. energy: -0.195 local terms energy: -219.962051 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -535.155515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.155515 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.829 local terms energy: -188.960947 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -430.972886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.972886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.972886 (E_RNA) where: Base-Base interactions energy: -249.361 where: short stacking energy: -120.111 Base-Backbone interact. energy: 0.860 local terms energy: -182.472050 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -37.728 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -368.631406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.631406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.631406 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.949 local terms energy: -159.828276 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -946.879670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.879670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.879670 (E_RNA) where: Base-Base interactions energy: -657.806 where: short stacking energy: -275.441 Base-Backbone interact. energy: -0.728 local terms energy: -288.345248 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -77.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -907.494407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.494407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.494407 (E_RNA) where: Base-Base interactions energy: -637.125 where: short stacking energy: -262.257 Base-Backbone interact. energy: 0.424 local terms energy: -270.793997 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -79.414 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -841.977438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.977438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.977438 (E_RNA) where: Base-Base interactions energy: -574.075 where: short stacking energy: -234.028 Base-Backbone interact. energy: 0.089 local terms energy: -267.991233 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -831.381468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.381468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.381468 (E_RNA) where: Base-Base interactions energy: -584.301 where: short stacking energy: -233.927 Base-Backbone interact. energy: 0.867 local terms energy: -247.947778 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -68.277 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -795.585137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.585137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.585137 (E_RNA) where: Base-Base interactions energy: -554.106 where: short stacking energy: -229.871 Base-Backbone interact. energy: -0.408 local terms energy: -241.071511 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -69.913 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -786.982288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.982288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.982288 (E_RNA) where: Base-Base interactions energy: -516.830 where: short stacking energy: -217.011 Base-Backbone interact. energy: -0.530 local terms energy: -269.622823 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -68.058 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -675.322754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.322754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.322754 (E_RNA) where: Base-Base interactions energy: -451.414 where: short stacking energy: -191.409 Base-Backbone interact. energy: -0.517 local terms energy: -223.391774 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -53.607 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -544.664190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.664190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.664190 (E_RNA) where: Base-Base interactions energy: -356.231 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.197 local terms energy: -188.236545 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -27.019 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: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -410.835239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.835239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.835239 (E_RNA) where: Base-Base interactions energy: -228.643 where: short stacking energy: -111.460 Base-Backbone interact. energy: 2.801 local terms energy: -184.992832 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -21.114 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -366.841688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.841688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.841688 (E_RNA) where: Base-Base interactions energy: -214.171 where: short stacking energy: -103.419 Base-Backbone interact. energy: -0.814 local terms energy: -151.857345 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -952.767555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.767555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.767555 (E_RNA) where: Base-Base interactions energy: -653.387 where: short stacking energy: -271.892 Base-Backbone interact. energy: 1.244 local terms energy: -300.624410 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -82.092 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: 268 Temperature: 0.950000 Total energy: -903.899121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.899121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.899121 (E_RNA) where: Base-Base interactions energy: -615.870 where: short stacking energy: -253.820 Base-Backbone interact. energy: -0.825 local terms energy: -287.203452 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -79.452 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -865.745947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.745947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.745947 (E_RNA) where: Base-Base interactions energy: -612.153 where: short stacking energy: -249.336 Base-Backbone interact. energy: 2.869 local terms energy: -256.461552 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -834.990379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.990379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.990379 (E_RNA) where: Base-Base interactions energy: -558.496 where: short stacking energy: -228.895 Base-Backbone interact. energy: -1.189 local terms energy: -275.305350 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -801.808999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.808999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.808999 (E_RNA) where: Base-Base interactions energy: -541.814 where: short stacking energy: -243.534 Base-Backbone interact. energy: -0.263 local terms energy: -259.732112 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -72.311 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: 268 Temperature: 1.150000 Total energy: -797.604674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.604674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.604674 (E_RNA) where: Base-Base interactions energy: -529.512 where: short stacking energy: -231.873 Base-Backbone interact. energy: -1.303 local terms energy: -266.789322 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -649.281258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.281258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.281258 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -184.599 Base-Backbone interact. energy: 1.874 local terms energy: -210.708468 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -47.856 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -546.508962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.508962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.508962 (E_RNA) where: Base-Base interactions energy: -346.779 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.040 local terms energy: -199.689696 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -34.349 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -438.779720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.779720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.779720 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -113.802 Base-Backbone interact. energy: -1.550 local terms energy: -170.449705 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -428.235385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.235385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.235385 (E_RNA) where: Base-Base interactions energy: -246.579 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.643 local terms energy: -181.013043 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -930.205706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.205706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.205706 (E_RNA) where: Base-Base interactions energy: -646.984 where: short stacking energy: -271.713 Base-Backbone interact. energy: -0.041 local terms energy: -283.180464 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -77.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -880.979324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.979324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.979324 (E_RNA) where: Base-Base interactions energy: -610.406 where: short stacking energy: -250.332 Base-Backbone interact. energy: -0.287 local terms energy: -270.286206 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -73.059 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: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -877.773154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.773154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.773154 (E_RNA) where: Base-Base interactions energy: -609.892 where: short stacking energy: -244.679 Base-Backbone interact. energy: 1.279 local terms energy: -269.159681 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -74.475 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -859.145324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.145324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.145324 (E_RNA) where: Base-Base interactions energy: -579.317 where: short stacking energy: -247.197 Base-Backbone interact. energy: -1.111 local terms energy: -278.717479 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -82.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -789.900758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.900758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.900758 (E_RNA) where: Base-Base interactions energy: -543.451 where: short stacking energy: -234.777 Base-Backbone interact. energy: 0.026 local terms energy: -246.475249 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -69.462 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -765.121410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.121410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.121410 (E_RNA) where: Base-Base interactions energy: -525.352 where: short stacking energy: -222.047 Base-Backbone interact. energy: -0.112 local terms energy: -239.657119 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -655.596226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.596226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.596226 (E_RNA) where: Base-Base interactions energy: -442.141 where: short stacking energy: -171.777 Base-Backbone interact. energy: 0.393 local terms energy: -213.848293 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -466.514243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.514243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.514243 (E_RNA) where: Base-Base interactions energy: -305.064 where: short stacking energy: -134.884 Base-Backbone interact. energy: -2.790 local terms energy: -158.660084 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -15.388 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -502.728456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.728456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.728456 (E_RNA) where: Base-Base interactions energy: -304.479 where: short stacking energy: -145.523 Base-Backbone interact. energy: 0.096 local terms energy: -198.346009 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -418.529173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.529173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.529173 (E_RNA) where: Base-Base interactions energy: -246.453 where: short stacking energy: -111.438 Base-Backbone interact. energy: 3.445 local terms energy: -175.520829 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -953.220695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.220695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.220695 (E_RNA) where: Base-Base interactions energy: -674.482 where: short stacking energy: -278.691 Base-Backbone interact. energy: -0.479 local terms energy: -278.260092 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -65.720 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -78.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -888.528971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.528971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.528971 (E_RNA) where: Base-Base interactions energy: -611.301 where: short stacking energy: -257.182 Base-Backbone interact. energy: -1.038 local terms energy: -276.189916 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -877.914717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.914717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.914717 (E_RNA) where: Base-Base interactions energy: -620.772 where: short stacking energy: -256.784 Base-Backbone interact. energy: -1.044 local terms energy: -256.098267 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -80.407 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -839.970656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.970656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.970656 (E_RNA) where: Base-Base interactions energy: -571.605 where: short stacking energy: -245.018 Base-Backbone interact. energy: -0.267 local terms energy: -268.098455 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -76.184 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -815.490496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.490496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.490496 (E_RNA) where: Base-Base interactions energy: -536.157 where: short stacking energy: -232.109 Base-Backbone interact. energy: -0.909 local terms energy: -278.424240 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -68.698 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -775.456149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.456149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.456149 (E_RNA) where: Base-Base interactions energy: -535.125 where: short stacking energy: -220.263 Base-Backbone interact. energy: -0.316 local terms energy: -240.014946 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -685.713836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.713836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.713836 (E_RNA) where: Base-Base interactions energy: -464.520 where: short stacking energy: -187.631 Base-Backbone interact. energy: 0.653 local terms energy: -221.846202 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -519.085064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.085064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.085064 (E_RNA) where: Base-Base interactions energy: -329.503 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.116 local terms energy: -189.465543 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -25.381 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -507.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502437 (E_RNA) where: Base-Base interactions energy: -313.950 where: short stacking energy: -127.476 Base-Backbone interact. energy: -0.996 local terms energy: -192.555686 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -22.817 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -413.222813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.222813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.222813 (E_RNA) where: Base-Base interactions energy: -246.732 where: short stacking energy: -106.545 Base-Backbone interact. energy: 0.268 local terms energy: -166.758260 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -937.788798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.788798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.788798 (E_RNA) where: Base-Base interactions energy: -648.683 where: short stacking energy: -268.439 Base-Backbone interact. energy: -0.716 local terms energy: -288.390176 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -910.183532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.183532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.183532 (E_RNA) where: Base-Base interactions energy: -623.029 where: short stacking energy: -256.213 Base-Backbone interact. energy: -1.193 local terms energy: -285.961511 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -83.954 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -893.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.587550 (E_RNA) where: Base-Base interactions energy: -607.858 where: short stacking energy: -251.307 Base-Backbone interact. energy: -1.622 local terms energy: -284.107887 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -47.926 tors. eta vs tors. theta energy: -73.010 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: 271 Temperature: 1.050000 Total energy: -809.348104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.348104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.348104 (E_RNA) where: Base-Base interactions energy: -563.234 where: short stacking energy: -224.649 Base-Backbone interact. energy: -0.503 local terms energy: -245.611565 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -64.672 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -847.285879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.285879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.285879 (E_RNA) where: Base-Base interactions energy: -579.619 where: short stacking energy: -251.296 Base-Backbone interact. energy: 0.422 local terms energy: -268.089824 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -798.951158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.951158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.951158 (E_RNA) where: Base-Base interactions energy: -540.139 where: short stacking energy: -221.934 Base-Backbone interact. energy: 1.355 local terms energy: -260.167203 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -72.433 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -705.271293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.271293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.271293 (E_RNA) where: Base-Base interactions energy: -476.975 where: short stacking energy: -198.041 Base-Backbone interact. energy: -1.739 local terms energy: -226.557059 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -576.898584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.898584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898584 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.273 local terms energy: -209.004001 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -490.558985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.558985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.558985 (E_RNA) where: Base-Base interactions energy: -296.791 where: short stacking energy: -135.199 Base-Backbone interact. energy: -0.846 local terms energy: -192.922660 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -28.377 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -421.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.420567 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.960 local terms energy: -178.339433 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -26.268 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: 272 Temperature: 0.900000 Total energy: -948.419958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.419958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.419958 (E_RNA) where: Base-Base interactions energy: -659.417 where: short stacking energy: -271.431 Base-Backbone interact. energy: -1.598 local terms energy: -287.405706 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -82.638 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -912.800473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.800473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.800473 (E_RNA) where: Base-Base interactions energy: -639.516 where: short stacking energy: -262.250 Base-Backbone interact. energy: 5.759 local terms energy: -279.043778 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -872.894435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.894435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.894435 (E_RNA) where: Base-Base interactions energy: -609.660 where: short stacking energy: -256.061 Base-Backbone interact. energy: -0.731 local terms energy: -262.503761 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -78.288 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -810.436056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.436056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.436056 (E_RNA) where: Base-Base interactions energy: -554.822 where: short stacking energy: -241.746 Base-Backbone interact. energy: 1.677 local terms energy: -257.291577 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -823.289112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.289112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.289112 (E_RNA) where: Base-Base interactions energy: -543.434 where: short stacking energy: -239.226 Base-Backbone interact. energy: -1.863 local terms energy: -277.991829 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -79.331 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -770.835781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.835781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.835781 (E_RNA) where: Base-Base interactions energy: -517.119 where: short stacking energy: -233.835 Base-Backbone interact. energy: 1.289 local terms energy: -255.006607 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -69.252 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -713.579278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.579278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.579278 (E_RNA) where: Base-Base interactions energy: -465.488 where: short stacking energy: -197.460 Base-Backbone interact. energy: -1.329 local terms energy: -246.762301 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -56.007 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -610.563428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563428 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.804 local terms energy: -203.919671 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -37.448 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -490.107313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.107313 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.527 local terms energy: -175.191093 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -23.747 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -400.981290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.981290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.981290 (E_RNA) where: Base-Base interactions energy: -225.748 where: short stacking energy: -101.129 Base-Backbone interact. energy: -0.595 local terms energy: -174.639129 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -22.425 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -932.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.708021 (E_RNA) where: Base-Base interactions energy: -645.028 where: short stacking energy: -276.998 Base-Backbone interact. energy: -1.102 local terms energy: -286.577212 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -82.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -902.673630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.673630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.673630 (E_RNA) where: Base-Base interactions energy: -643.395 where: short stacking energy: -270.496 Base-Backbone interact. energy: -0.122 local terms energy: -259.156992 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -81.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -869.122706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.122706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.122706 (E_RNA) where: Base-Base interactions energy: -593.202 where: short stacking energy: -243.280 Base-Backbone interact. energy: 2.432 local terms energy: -278.352537 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -76.354 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -836.105964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.105964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.105964 (E_RNA) where: Base-Base interactions energy: -563.434 where: short stacking energy: -246.497 Base-Backbone interact. energy: 0.714 local terms energy: -273.386099 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -844.278528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.278528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.278528 (E_RNA) where: Base-Base interactions energy: -579.446 where: short stacking energy: -251.316 Base-Backbone interact. energy: -0.366 local terms energy: -264.467118 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -78.983 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -791.217953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.217953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.217953 (E_RNA) where: Base-Base interactions energy: -535.720 where: short stacking energy: -215.537 Base-Backbone interact. energy: -0.857 local terms energy: -254.641165 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -72.329 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -671.334909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.334909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.334909 (E_RNA) where: Base-Base interactions energy: -442.781 where: short stacking energy: -180.737 Base-Backbone interact. energy: 0.848 local terms energy: -229.402096 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -607.674730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.674730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.674730 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -169.582 Base-Backbone interact. energy: 3.058 local terms energy: -201.427802 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -457.723061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.723061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.723061 (E_RNA) where: Base-Base interactions energy: -278.291 where: short stacking energy: -116.496 Base-Backbone interact. energy: -0.702 local terms energy: -178.729752 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -19.862 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -375.811502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.811502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.811502 (E_RNA) where: Base-Base interactions energy: -228.604 where: short stacking energy: -102.249 Base-Backbone interact. energy: 0.291 local terms energy: -147.498675 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -950.685732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.685732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.685732 (E_RNA) where: Base-Base interactions energy: -664.791 where: short stacking energy: -279.473 Base-Backbone interact. energy: 0.909 local terms energy: -286.803505 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -83.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -902.997312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.997312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.997312 (E_RNA) where: Base-Base interactions energy: -629.144 where: short stacking energy: -266.647 Base-Backbone interact. energy: 1.267 local terms energy: -275.120583 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -79.942 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -855.220696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.220696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.220696 (E_RNA) where: Base-Base interactions energy: -587.898 where: short stacking energy: -240.526 Base-Backbone interact. energy: -0.829 local terms energy: -266.493991 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -850.037075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.037075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.037075 (E_RNA) where: Base-Base interactions energy: -576.266 where: short stacking energy: -254.322 Base-Backbone interact. energy: -0.454 local terms energy: -273.317332 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -85.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -820.895017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.895017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.895017 (E_RNA) where: Base-Base interactions energy: -576.231 where: short stacking energy: -238.815 Base-Backbone interact. energy: -1.310 local terms energy: -243.354397 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -752.051386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.051386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.051386 (E_RNA) where: Base-Base interactions energy: -515.327 where: short stacking energy: -224.185 Base-Backbone interact. energy: -0.308 local terms energy: -236.416129 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -69.408 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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -615.787406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.787406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.787406 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.908 local terms energy: -234.457156 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -47.933 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: 274 Temperature: 1.250000 Total energy: -619.259380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.259380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.259380 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -179.265 Base-Backbone interact. energy: -1.406 local terms energy: -211.274782 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -40.148 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: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -426.348266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.348266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.348266 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -123.029 Base-Backbone interact. energy: -1.497 local terms energy: -161.416129 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -345.804257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.804257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.804257 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -104.325 Base-Backbone interact. energy: 0.795 local terms energy: -141.206666 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -21.212 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -944.101718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.101718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.101718 (E_RNA) where: Base-Base interactions energy: -661.056 where: short stacking energy: -270.421 Base-Backbone interact. energy: -0.428 local terms energy: -282.618543 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -82.798 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -924.697075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.697075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.697075 (E_RNA) where: Base-Base interactions energy: -635.723 where: short stacking energy: -270.016 Base-Backbone interact. energy: 1.734 local terms energy: -290.707750 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -83.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -871.722764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.722764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.722764 (E_RNA) where: Base-Base interactions energy: -609.608 where: short stacking energy: -242.656 Base-Backbone interact. energy: -0.899 local terms energy: -261.216258 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -835.834310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.834310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.834310 (E_RNA) where: Base-Base interactions energy: -572.280 where: short stacking energy: -244.139 Base-Backbone interact. energy: -1.114 local terms energy: -262.440080 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -76.342 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -808.563318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.563318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.563318 (E_RNA) where: Base-Base interactions energy: -546.016 where: short stacking energy: -234.746 Base-Backbone interact. energy: -0.084 local terms energy: -262.463603 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -74.251 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -774.049684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.049684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.049684 (E_RNA) where: Base-Base interactions energy: -524.414 where: short stacking energy: -218.583 Base-Backbone interact. energy: -0.965 local terms energy: -248.670870 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -63.901 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -630.285542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.285542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.285542 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -170.614 Base-Backbone interact. energy: -1.110 local terms energy: -205.984925 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -42.338 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -582.326600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326600 (E_RNA) where: Base-Base interactions energy: -372.929 where: short stacking energy: -159.748 Base-Backbone interact. energy: 0.330 local terms energy: -209.727119 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -461.173203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.173203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.173203 (E_RNA) where: Base-Base interactions energy: -280.381 where: short stacking energy: -118.878 Base-Backbone interact. energy: -1.648 local terms energy: -179.143712 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -362.065217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.065217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.065217 (E_RNA) where: Base-Base interactions energy: -222.383 where: short stacking energy: -100.073 Base-Backbone interact. energy: 5.663 local terms energy: -145.344588 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -950.569537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.569537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.569537 (E_RNA) where: Base-Base interactions energy: -650.258 where: short stacking energy: -266.727 Base-Backbone interact. energy: -2.557 local terms energy: -297.754651 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -63.173 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -86.793 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -931.995373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.995373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.995373 (E_RNA) where: Base-Base interactions energy: -652.911 where: short stacking energy: -276.665 Base-Backbone interact. energy: -1.259 local terms energy: -277.825571 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -77.911 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -858.028047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.028047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.028047 (E_RNA) where: Base-Base interactions energy: -570.336 where: short stacking energy: -241.190 Base-Backbone interact. energy: -1.144 local terms energy: -286.547558 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -75.381 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -862.281052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.281052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.281052 (E_RNA) where: Base-Base interactions energy: -585.933 where: short stacking energy: -231.600 Base-Backbone interact. energy: -1.516 local terms energy: -274.832129 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -797.161274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.161274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.161274 (E_RNA) where: Base-Base interactions energy: -542.589 where: short stacking energy: -216.630 Base-Backbone interact. energy: -0.717 local terms energy: -253.855467 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -75.252 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: 276 Temperature: 1.150000 Total energy: -779.035711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.035711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.035711 (E_RNA) where: Base-Base interactions energy: -519.255 where: short stacking energy: -205.947 Base-Backbone interact. energy: -0.208 local terms energy: -259.572267 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -47.142 tors. eta vs tors. theta energy: -67.219 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: 276 Temperature: 1.200000 Total energy: -624.153316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.153316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.153316 (E_RNA) where: Base-Base interactions energy: -407.985 where: short stacking energy: -191.928 Base-Backbone interact. energy: -0.551 local terms energy: -215.617105 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -575.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149912 (E_RNA) where: Base-Base interactions energy: -372.170 where: short stacking energy: -156.380 Base-Backbone interact. energy: 3.827 local terms energy: -206.806848 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -472.398635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.398635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.398635 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.786 local terms energy: -162.457090 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -312.210116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.210116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.210116 (E_RNA) where: Base-Base interactions energy: -157.589 where: short stacking energy: -87.876 Base-Backbone interact. energy: -1.912 local terms energy: -152.708908 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -949.446369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.446369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.446369 (E_RNA) where: Base-Base interactions energy: -669.579 where: short stacking energy: -271.308 Base-Backbone interact. energy: 0.412 local terms energy: -280.279801 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -84.901 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: 277 Temperature: 0.950000 Total energy: -893.787556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.787556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.787556 (E_RNA) where: Base-Base interactions energy: -612.136 where: short stacking energy: -262.378 Base-Backbone interact. energy: -0.954 local terms energy: -280.697364 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -82.191 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: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -905.613244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.613244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.613244 (E_RNA) where: Base-Base interactions energy: -630.939 where: short stacking energy: -264.019 Base-Backbone interact. energy: 0.255 local terms energy: -274.928886 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -82.528 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -843.871978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.871978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.871978 (E_RNA) where: Base-Base interactions energy: -596.381 where: short stacking energy: -210.005 Base-Backbone interact. energy: -0.708 local terms energy: -246.782483 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -63.915 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -816.243738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.243738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.243738 (E_RNA) where: Base-Base interactions energy: -555.542 where: short stacking energy: -236.383 Base-Backbone interact. energy: -1.210 local terms energy: -259.492678 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -72.385 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -766.295026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.295026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.295026 (E_RNA) where: Base-Base interactions energy: -539.508 where: short stacking energy: -235.687 Base-Backbone interact. energy: -0.788 local terms energy: -225.999182 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -597.597049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.597049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597049 (E_RNA) where: Base-Base interactions energy: -377.498 where: short stacking energy: -158.120 Base-Backbone interact. energy: 1.001 local terms energy: -221.099460 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -582.720319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720319 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -164.994 Base-Backbone interact. energy: -1.189 local terms energy: -182.960289 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -37.098 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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -472.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.138724 (E_RNA) where: Base-Base interactions energy: -276.419 where: short stacking energy: -135.609 Base-Backbone interact. energy: -0.565 local terms energy: -195.154309 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -29.565 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: 277 Temperature: 1.350000 Total energy: -359.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.847849 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -99.740 Base-Backbone interact. energy: 1.946 local terms energy: -159.791819 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -17.255 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: 278 Temperature: 0.900000 Total energy: -946.273088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.273088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.273088 (E_RNA) where: Base-Base interactions energy: -665.546 where: short stacking energy: -270.537 Base-Backbone interact. energy: -0.719 local terms energy: -280.008318 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -89.213 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -883.405871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.405871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.405871 (E_RNA) where: Base-Base interactions energy: -592.746 where: short stacking energy: -241.666 Base-Backbone interact. energy: -0.428 local terms energy: -290.231890 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -85.367 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -881.407253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.407253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.407253 (E_RNA) where: Base-Base interactions energy: -611.801 where: short stacking energy: -250.945 Base-Backbone interact. energy: -0.438 local terms energy: -269.168956 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -76.953 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -854.534709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.534709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.534709 (E_RNA) where: Base-Base interactions energy: -600.718 where: short stacking energy: -235.687 Base-Backbone interact. energy: 0.227 local terms energy: -254.044296 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -816.145085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.145085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.145085 (E_RNA) where: Base-Base interactions energy: -546.201 where: short stacking energy: -242.941 Base-Backbone interact. energy: -0.134 local terms energy: -269.810092 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -73.762 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -765.124705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.124705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.124705 (E_RNA) where: Base-Base interactions energy: -518.415 where: short stacking energy: -211.389 Base-Backbone interact. energy: -0.517 local terms energy: -246.192404 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -554.655189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655189 (E_RNA) where: Base-Base interactions energy: -341.940 where: short stacking energy: -138.790 Base-Backbone interact. energy: 0.438 local terms energy: -213.152590 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -29.097 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -609.790637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.790637 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.333 local terms energy: -203.682046 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -372.613844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.613844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.613844 (E_RNA) where: Base-Base interactions energy: -206.856 where: short stacking energy: -111.994 Base-Backbone interact. energy: 1.595 local terms energy: -167.352674 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -13.850 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -466.346297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.346297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.346297 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -127.832 Base-Backbone interact. energy: -1.256 local terms energy: -173.093851 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -951.207264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.207264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.207264 (E_RNA) where: Base-Base interactions energy: -658.212 where: short stacking energy: -286.187 Base-Backbone interact. energy: -1.010 local terms energy: -291.985245 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -88.579 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -910.891131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.891131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.891131 (E_RNA) where: Base-Base interactions energy: -631.017 where: short stacking energy: -262.700 Base-Backbone interact. energy: -0.455 local terms energy: -279.418977 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -80.679 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -877.847501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.847501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.847501 (E_RNA) where: Base-Base interactions energy: -609.176 where: short stacking energy: -258.754 Base-Backbone interact. energy: 1.573 local terms energy: -270.244942 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -88.784 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -844.996933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.996933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.996933 (E_RNA) where: Base-Base interactions energy: -576.334 where: short stacking energy: -234.687 Base-Backbone interact. energy: -0.289 local terms energy: -268.374413 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -68.177 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -793.247803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.247803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.247803 (E_RNA) where: Base-Base interactions energy: -534.556 where: short stacking energy: -233.963 Base-Backbone interact. energy: -1.321 local terms energy: -257.370768 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -760.930086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.930086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.930086 (E_RNA) where: Base-Base interactions energy: -507.865 where: short stacking energy: -215.534 Base-Backbone interact. energy: 0.120 local terms energy: -253.185597 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -70.692 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -550.759328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759328 (E_RNA) where: Base-Base interactions energy: -366.699 where: short stacking energy: -168.893 Base-Backbone interact. energy: -1.312 local terms energy: -182.748382 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -43.205 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -616.919964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.919964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.919964 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.685 local terms energy: -222.612666 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -381.771572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.771572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.771572 (E_RNA) where: Base-Base interactions energy: -212.321 where: short stacking energy: -105.737 Base-Backbone interact. energy: -1.261 local terms energy: -168.190090 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -10.479 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: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -431.179665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.179665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.179665 (E_RNA) where: Base-Base interactions energy: -282.176 where: short stacking energy: -126.495 Base-Backbone interact. energy: -1.104 local terms energy: -147.899423 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -22.239 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -951.100718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.100718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.100718 (E_RNA) where: Base-Base interactions energy: -669.790 where: short stacking energy: -261.668 Base-Backbone interact. energy: 0.940 local terms energy: -282.251286 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -85.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -880.195157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.195157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.195157 (E_RNA) where: Base-Base interactions energy: -614.391 where: short stacking energy: -246.992 Base-Backbone interact. energy: -0.724 local terms energy: -265.080872 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -76.304 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -845.434453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.434453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.434453 (E_RNA) where: Base-Base interactions energy: -578.393 where: short stacking energy: -239.914 Base-Backbone interact. energy: -1.648 local terms energy: -265.393300 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -74.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -852.030926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.030926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.030926 (E_RNA) where: Base-Base interactions energy: -586.329 where: short stacking energy: -242.083 Base-Backbone interact. energy: -2.432 local terms energy: -263.270312 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -799.134175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.134175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.134175 (E_RNA) where: Base-Base interactions energy: -539.898 where: short stacking energy: -225.689 Base-Backbone interact. energy: -1.641 local terms energy: -257.595372 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -766.118981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.118981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.118981 (E_RNA) where: Base-Base interactions energy: -529.972 where: short stacking energy: -247.296 Base-Backbone interact. energy: -0.919 local terms energy: -235.227852 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -75.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -641.067633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.067633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.067633 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -184.516 Base-Backbone interact. energy: 2.077 local terms energy: -208.107382 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -50.421 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -522.217981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217981 (E_RNA) where: Base-Base interactions energy: -325.818 where: short stacking energy: -141.089 Base-Backbone interact. energy: 1.510 local terms energy: -197.910164 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -454.768279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.768279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.768279 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -121.190 Base-Backbone interact. energy: 0.219 local terms energy: -186.430145 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -371.481484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.481484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.481484 (E_RNA) where: Base-Base interactions energy: -205.200 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.122 local terms energy: -166.159929 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -31.346 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -971.299522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.299522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.299522 (E_RNA) where: Base-Base interactions energy: -675.355 where: short stacking energy: -275.132 Base-Backbone interact. energy: -0.627 local terms energy: -295.317423 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -87.704 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -887.284417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.284417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.284417 (E_RNA) where: Base-Base interactions energy: -628.193 where: short stacking energy: -258.118 Base-Backbone interact. energy: -0.442 local terms energy: -258.649207 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -77.454 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -884.103394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.103394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.103394 (E_RNA) where: Base-Base interactions energy: -619.732 where: short stacking energy: -251.325 Base-Backbone interact. energy: -2.075 local terms energy: -262.296707 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -73.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -857.297072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.297072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.297072 (E_RNA) where: Base-Base interactions energy: -584.789 where: short stacking energy: -239.991 Base-Backbone interact. energy: 0.470 local terms energy: -272.977463 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -78.442 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -811.770720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.770720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.770720 (E_RNA) where: Base-Base interactions energy: -561.609 where: short stacking energy: -243.049 Base-Backbone interact. energy: -0.134 local terms energy: -250.027848 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -72.934 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -772.050863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.050863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.050863 (E_RNA) where: Base-Base interactions energy: -515.157 where: short stacking energy: -219.643 Base-Backbone interact. energy: -0.038 local terms energy: -256.856133 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -619.922453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.922453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.922453 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.978 local terms energy: -205.391881 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -37.596 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -504.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.812272 (E_RNA) where: Base-Base interactions energy: -310.887 where: short stacking energy: -142.038 Base-Backbone interact. energy: 0.268 local terms energy: -194.194010 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -435.006234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.006234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.006234 (E_RNA) where: Base-Base interactions energy: -274.269 where: short stacking energy: -112.938 Base-Backbone interact. energy: 0.539 local terms energy: -161.275863 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -8.946 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -403.311429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.311429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.311429 (E_RNA) where: Base-Base interactions energy: -243.877 where: short stacking energy: -127.684 Base-Backbone interact. energy: -0.360 local terms energy: -159.075000 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -951.359975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.359975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.359975 (E_RNA) where: Base-Base interactions energy: -651.005 where: short stacking energy: -273.063 Base-Backbone interact. energy: -1.494 local terms energy: -298.860780 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -84.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -917.249406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.249406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.249406 (E_RNA) where: Base-Base interactions energy: -629.920 where: short stacking energy: -243.916 Base-Backbone interact. energy: -0.975 local terms energy: -286.354198 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -871.310243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.310243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.310243 (E_RNA) where: Base-Base interactions energy: -583.971 where: short stacking energy: -246.947 Base-Backbone interact. energy: -3.902 local terms energy: -283.437486 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -78.922 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -867.551393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.551393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.551393 (E_RNA) where: Base-Base interactions energy: -613.753 where: short stacking energy: -248.298 Base-Backbone interact. energy: 0.467 local terms energy: -254.264908 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -799.180750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.180750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.180750 (E_RNA) where: Base-Base interactions energy: -539.900 where: short stacking energy: -222.023 Base-Backbone interact. energy: -1.030 local terms energy: -258.250098 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -788.934046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.934046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.934046 (E_RNA) where: Base-Base interactions energy: -536.802 where: short stacking energy: -237.975 Base-Backbone interact. energy: 0.441 local terms energy: -252.573781 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -73.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -634.866785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.866785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.866785 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -162.873 Base-Backbone interact. energy: 2.050 local terms energy: -192.866644 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -501.015054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.015054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015054 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -155.119 Base-Backbone interact. energy: -1.135 local terms energy: -191.890810 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -422.394457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.394457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.394457 (E_RNA) where: Base-Base interactions energy: -230.976 where: short stacking energy: -108.325 Base-Backbone interact. energy: 1.716 local terms energy: -193.134335 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -498.161344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.161344 (E_RNA) where: Base-Base interactions energy: -330.159 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.643 local terms energy: -167.359699 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -950.677406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.677406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.677406 (E_RNA) where: Base-Base interactions energy: -662.255 where: short stacking energy: -260.678 Base-Backbone interact. energy: -1.399 local terms energy: -287.024126 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -85.653 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -881.555447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.555447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.555447 (E_RNA) where: Base-Base interactions energy: -616.619 where: short stacking energy: -257.071 Base-Backbone interact. energy: -1.094 local terms energy: -263.842760 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -857.158755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.158755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.158755 (E_RNA) where: Base-Base interactions energy: -578.482 where: short stacking energy: -238.216 Base-Backbone interact. energy: -0.696 local terms energy: -277.981485 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -828.937034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.937034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.937034 (E_RNA) where: Base-Base interactions energy: -566.446 where: short stacking energy: -240.029 Base-Backbone interact. energy: -0.239 local terms energy: -262.252513 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -74.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -803.650546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.650546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.650546 (E_RNA) where: Base-Base interactions energy: -550.567 where: short stacking energy: -231.556 Base-Backbone interact. energy: -1.064 local terms energy: -252.019881 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -770.219845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.219845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.219845 (E_RNA) where: Base-Base interactions energy: -540.402 where: short stacking energy: -228.226 Base-Backbone interact. energy: -0.185 local terms energy: -229.632783 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -622.365664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.365664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.365664 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.827 local terms energy: -199.786105 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -542.183119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183119 (E_RNA) where: Base-Base interactions energy: -330.112 where: short stacking energy: -139.945 Base-Backbone interact. energy: 2.897 local terms energy: -214.967585 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -36.344 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -415.932337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.932337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.932337 (E_RNA) where: Base-Base interactions energy: -251.968 where: short stacking energy: -104.773 Base-Backbone interact. energy: 0.890 local terms energy: -164.854457 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -416.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.494569 (E_RNA) where: Base-Base interactions energy: -255.790 where: short stacking energy: -119.588 Base-Backbone interact. energy: 1.725 local terms energy: -162.429832 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -963.331320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.331320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.331320 (E_RNA) where: Base-Base interactions energy: -670.446 where: short stacking energy: -266.283 Base-Backbone interact. energy: 0.069 local terms energy: -292.954196 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -91.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -873.464326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.464326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.464326 (E_RNA) where: Base-Base interactions energy: -588.139 where: short stacking energy: -234.124 Base-Backbone interact. energy: -1.109 local terms energy: -284.215543 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -849.644717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.644717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.644717 (E_RNA) where: Base-Base interactions energy: -571.384 where: short stacking energy: -247.576 Base-Backbone interact. energy: -0.899 local terms energy: -277.361575 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -85.475 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -827.965187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.965187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.965187 (E_RNA) where: Base-Base interactions energy: -557.005 where: short stacking energy: -244.282 Base-Backbone interact. energy: 0.197 local terms energy: -271.157462 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -821.897959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.897959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.897959 (E_RNA) where: Base-Base interactions energy: -564.209 where: short stacking energy: -230.927 Base-Backbone interact. energy: -2.006 local terms energy: -255.683709 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -698.425576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.425576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.425576 (E_RNA) where: Base-Base interactions energy: -477.051 where: short stacking energy: -200.721 Base-Backbone interact. energy: 3.496 local terms energy: -224.870593 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -54.906 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -669.374357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.374357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.374357 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -202.517 Base-Backbone interact. energy: -2.125 local terms energy: -220.731288 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -511.679582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.679582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.679582 (E_RNA) where: Base-Base interactions energy: -335.880 where: short stacking energy: -162.191 Base-Backbone interact. energy: -1.079 local terms energy: -174.720599 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -34.034 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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -413.014413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.014413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.014413 (E_RNA) where: Base-Base interactions energy: -263.384 where: short stacking energy: -128.414 Base-Backbone interact. energy: 0.287 local terms energy: -149.917647 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -407.982928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.982928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.982928 (E_RNA) where: Base-Base interactions energy: -265.692 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.404 local terms energy: -141.887359 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -946.400286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.400286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.400286 (E_RNA) where: Base-Base interactions energy: -670.802 where: short stacking energy: -265.091 Base-Backbone interact. energy: -0.242 local terms energy: -275.355707 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -87.992 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -891.476911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.476911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.476911 (E_RNA) where: Base-Base interactions energy: -615.884 where: short stacking energy: -253.116 Base-Backbone interact. energy: 0.168 local terms energy: -275.760858 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -77.497 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -851.364304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.364304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.364304 (E_RNA) where: Base-Base interactions energy: -570.380 where: short stacking energy: -247.865 Base-Backbone interact. energy: 1.872 local terms energy: -282.855988 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -85.101 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -856.780253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.780253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.780253 (E_RNA) where: Base-Base interactions energy: -604.532 where: short stacking energy: -242.684 Base-Backbone interact. energy: -0.913 local terms energy: -251.335127 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -65.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -808.180669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.180669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.180669 (E_RNA) where: Base-Base interactions energy: -553.086 where: short stacking energy: -223.757 Base-Backbone interact. energy: 0.479 local terms energy: -255.573630 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -682.952089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.952089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.952089 (E_RNA) where: Base-Base interactions energy: -453.061 where: short stacking energy: -177.800 Base-Backbone interact. energy: -0.521 local terms energy: -229.370031 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -650.495943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.495943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.495943 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.418 local terms energy: -210.085618 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -493.720750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.720750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720750 (E_RNA) where: Base-Base interactions energy: -320.774 where: short stacking energy: -139.364 Base-Backbone interact. energy: 1.392 local terms energy: -174.339384 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -19.913 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -417.795054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.795054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.795054 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -117.824 Base-Backbone interact. energy: -1.014 local terms energy: -178.484376 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -23.668 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -440.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.657406 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -117.653 Base-Backbone interact. energy: 0.026 local terms energy: -172.716274 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -946.040627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.040627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.040627 (E_RNA) where: Base-Base interactions energy: -671.692 where: short stacking energy: -276.120 Base-Backbone interact. energy: -0.512 local terms energy: -273.836075 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -81.024 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -895.519345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.519345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.519345 (E_RNA) where: Base-Base interactions energy: -621.859 where: short stacking energy: -254.855 Base-Backbone interact. energy: -0.521 local terms energy: -273.139536 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -880.602047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.602047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.602047 (E_RNA) where: Base-Base interactions energy: -615.496 where: short stacking energy: -265.500 Base-Backbone interact. energy: -0.011 local terms energy: -265.095067 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -79.668 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -856.843949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.843949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.843949 (E_RNA) where: Base-Base interactions energy: -581.693 where: short stacking energy: -217.661 Base-Backbone interact. energy: -0.275 local terms energy: -274.875508 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -806.282344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.282344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.282344 (E_RNA) where: Base-Base interactions energy: -557.756 where: short stacking energy: -220.074 Base-Backbone interact. energy: -0.207 local terms energy: -248.320014 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -73.006 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -729.765723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.765723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.765723 (E_RNA) where: Base-Base interactions energy: -507.425 where: short stacking energy: -213.619 Base-Backbone interact. energy: -0.165 local terms energy: -222.175809 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -58.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -641.960774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.960774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.960774 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -183.829 Base-Backbone interact. energy: -0.911 local terms energy: -223.590196 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -43.750 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -585.017821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.017821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017821 (E_RNA) where: Base-Base interactions energy: -384.498 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.222 local terms energy: -200.298134 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -466.536924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.536924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.536924 (E_RNA) where: Base-Base interactions energy: -276.547 where: short stacking energy: -123.656 Base-Backbone interact. energy: -1.447 local terms energy: -188.543017 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -397.728439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.728439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.728439 (E_RNA) where: Base-Base interactions energy: -223.900 where: short stacking energy: -109.625 Base-Backbone interact. energy: -2.521 local terms energy: -171.307030 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -18.067 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: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -949.703430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.703430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.703430 (E_RNA) where: Base-Base interactions energy: -659.906 where: short stacking energy: -268.055 Base-Backbone interact. energy: 0.128 local terms energy: -289.925228 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -901.341557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.341557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.341557 (E_RNA) where: Base-Base interactions energy: -621.081 where: short stacking energy: -251.618 Base-Backbone interact. energy: -0.136 local terms energy: -280.124541 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -60.084 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -76.179 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -853.035536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.035536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.035536 (E_RNA) where: Base-Base interactions energy: -587.264 where: short stacking energy: -250.293 Base-Backbone interact. energy: -1.384 local terms energy: -264.387357 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -78.593 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -818.035445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.035445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.035445 (E_RNA) where: Base-Base interactions energy: -558.213 where: short stacking energy: -227.709 Base-Backbone interact. energy: -1.181 local terms energy: -258.640809 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -69.112 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -831.441124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.441124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.441124 (E_RNA) where: Base-Base interactions energy: -576.407 where: short stacking energy: -226.114 Base-Backbone interact. energy: -2.376 local terms energy: -252.657899 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -75.388 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -714.899044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.899044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.899044 (E_RNA) where: Base-Base interactions energy: -474.623 where: short stacking energy: -202.284 Base-Backbone interact. energy: 0.966 local terms energy: -241.241366 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -58.646 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: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -673.261879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.261879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.261879 (E_RNA) where: Base-Base interactions energy: -456.508 where: short stacking energy: -188.555 Base-Backbone interact. energy: -0.351 local terms energy: -216.402115 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -589.960970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960970 (E_RNA) where: Base-Base interactions energy: -379.862 where: short stacking energy: -164.534 Base-Backbone interact. energy: 1.196 local terms energy: -211.295309 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -494.944966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.944966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944966 (E_RNA) where: Base-Base interactions energy: -313.044 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.412 local terms energy: -181.489594 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -397.774945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.774945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.774945 (E_RNA) where: Base-Base interactions energy: -234.738 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.511 local terms energy: -162.525620 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -942.287631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.287631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.287631 (E_RNA) where: Base-Base interactions energy: -644.478 where: short stacking energy: -252.524 Base-Backbone interact. energy: -0.358 local terms energy: -297.451918 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -879.610835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.610835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.610835 (E_RNA) where: Base-Base interactions energy: -599.787 where: short stacking energy: -246.732 Base-Backbone interact. energy: -0.171 local terms energy: -279.653403 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -73.384 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -853.764785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.764785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.764785 (E_RNA) where: Base-Base interactions energy: -593.861 where: short stacking energy: -255.132 Base-Backbone interact. energy: -0.083 local terms energy: -259.821171 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -818.760233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.760233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.760233 (E_RNA) where: Base-Base interactions energy: -552.385 where: short stacking energy: -245.156 Base-Backbone interact. energy: -2.612 local terms energy: -263.763729 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -74.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -805.170829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.170829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.170829 (E_RNA) where: Base-Base interactions energy: -565.146 where: short stacking energy: -232.018 Base-Backbone interact. energy: -1.680 local terms energy: -238.344751 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -73.597 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -714.114183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.114183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.114183 (E_RNA) where: Base-Base interactions energy: -470.469 where: short stacking energy: -211.992 Base-Backbone interact. energy: -1.150 local terms energy: -242.495150 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -63.237 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -694.494151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.494151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.494151 (E_RNA) where: Base-Base interactions energy: -463.389 where: short stacking energy: -202.539 Base-Backbone interact. energy: 1.155 local terms energy: -232.260082 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -522.763070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.763070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763070 (E_RNA) where: Base-Base interactions energy: -332.128 where: short stacking energy: -158.381 Base-Backbone interact. energy: -2.260 local terms energy: -188.375832 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -36.629 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -497.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890261 (E_RNA) where: Base-Base interactions energy: -303.115 where: short stacking energy: -143.757 Base-Backbone interact. energy: 0.431 local terms energy: -195.205779 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -408.575316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.575316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.575316 (E_RNA) where: Base-Base interactions energy: -250.304 where: short stacking energy: -105.858 Base-Backbone interact. energy: 3.093 local terms energy: -161.364419 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -18.546 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: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -952.331743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.331743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.331743 (E_RNA) where: Base-Base interactions energy: -664.530 where: short stacking energy: -279.392 Base-Backbone interact. energy: 0.296 local terms energy: -288.097730 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -87.343 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -882.727458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.727458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.727458 (E_RNA) where: Base-Base interactions energy: -587.417 where: short stacking energy: -267.907 Base-Backbone interact. energy: 0.349 local terms energy: -295.659891 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -85.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -867.595434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.595434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.595434 (E_RNA) where: Base-Base interactions energy: -602.897 where: short stacking energy: -243.044 Base-Backbone interact. energy: 3.270 local terms energy: -267.968817 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -71.140 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -841.496678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.496678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.496678 (E_RNA) where: Base-Base interactions energy: -588.748 where: short stacking energy: -250.456 Base-Backbone interact. energy: -0.011 local terms energy: -252.737602 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -74.345 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: 289 Temperature: 1.100000 Total energy: -776.256403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.256403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.256403 (E_RNA) where: Base-Base interactions energy: -533.165 where: short stacking energy: -212.685 Base-Backbone interact. energy: -0.103 local terms energy: -242.988755 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -768.658682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.658682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.658682 (E_RNA) where: Base-Base interactions energy: -523.082 where: short stacking energy: -219.026 Base-Backbone interact. energy: -0.108 local terms energy: -245.468378 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -64.781 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -670.840998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.840998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.840998 (E_RNA) where: Base-Base interactions energy: -467.543 where: short stacking energy: -193.461 Base-Backbone interact. energy: -0.279 local terms energy: -203.018820 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -56.168 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -504.479979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.479979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.479979 (E_RNA) where: Base-Base interactions energy: -320.359 where: short stacking energy: -153.550 Base-Backbone interact. energy: 0.037 local terms energy: -184.157572 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -31.350 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -488.649056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.649056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.649056 (E_RNA) where: Base-Base interactions energy: -306.574 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.805 local terms energy: -181.270114 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -28.539 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -411.311027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.311027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.311027 (E_RNA) where: Base-Base interactions energy: -251.706 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.964 local terms energy: -158.640434 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -14.319 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -941.164326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.164326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.164326 (E_RNA) where: Base-Base interactions energy: -665.672 where: short stacking energy: -280.578 Base-Backbone interact. energy: -1.015 local terms energy: -274.476582 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -62.435 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -83.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -872.721545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.721545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.721545 (E_RNA) where: Base-Base interactions energy: -589.282 where: short stacking energy: -253.242 Base-Backbone interact. energy: -0.202 local terms energy: -283.237706 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -78.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -874.104937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.104937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.104937 (E_RNA) where: Base-Base interactions energy: -599.605 where: short stacking energy: -246.425 Base-Backbone interact. energy: -1.024 local terms energy: -273.475539 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -79.370 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: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -822.629509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.629509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.629509 (E_RNA) where: Base-Base interactions energy: -559.138 where: short stacking energy: -236.501 Base-Backbone interact. energy: -0.272 local terms energy: -263.219105 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -78.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -797.548873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.548873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.548873 (E_RNA) where: Base-Base interactions energy: -536.534 where: short stacking energy: -226.887 Base-Backbone interact. energy: -0.476 local terms energy: -260.539106 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -68.270 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -734.836401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.836401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.836401 (E_RNA) where: Base-Base interactions energy: -511.283 where: short stacking energy: -205.223 Base-Backbone interact. energy: -0.815 local terms energy: -222.737923 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -67.435 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: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -687.524340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.524340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.524340 (E_RNA) where: Base-Base interactions energy: -461.668 where: short stacking energy: -209.177 Base-Backbone interact. energy: -0.121 local terms energy: -225.736065 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -539.254769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.254769 (E_RNA) where: Base-Base interactions energy: -334.324 where: short stacking energy: -163.012 Base-Backbone interact. energy: 3.341 local terms energy: -208.271398 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -495.439304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.439304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.439304 (E_RNA) where: Base-Base interactions energy: -331.944 where: short stacking energy: -138.993 Base-Backbone interact. energy: -1.589 local terms energy: -161.906581 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -421.709999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.709999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.709999 (E_RNA) where: Base-Base interactions energy: -252.980 where: short stacking energy: -125.189 Base-Backbone interact. energy: -1.989 local terms energy: -166.740248 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -957.603004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.603004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.603004 (E_RNA) where: Base-Base interactions energy: -676.858 where: short stacking energy: -281.161 Base-Backbone interact. energy: 1.492 local terms energy: -282.236570 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -861.295388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.295388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.295388 (E_RNA) where: Base-Base interactions energy: -584.470 where: short stacking energy: -254.785 Base-Backbone interact. energy: -2.042 local terms energy: -274.782509 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -77.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -872.465515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.465515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.465515 (E_RNA) where: Base-Base interactions energy: -604.654 where: short stacking energy: -243.836 Base-Backbone interact. energy: 1.247 local terms energy: -269.058399 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -828.228377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.228377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.228377 (E_RNA) where: Base-Base interactions energy: -564.520 where: short stacking energy: -233.433 Base-Backbone interact. energy: -0.156 local terms energy: -263.552012 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -72.582 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -808.981273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.981273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.981273 (E_RNA) where: Base-Base interactions energy: -555.237 where: short stacking energy: -239.662 Base-Backbone interact. energy: 0.120 local terms energy: -253.864696 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -784.111192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.111192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.111192 (E_RNA) where: Base-Base interactions energy: -553.142 where: short stacking energy: -220.981 Base-Backbone interact. energy: -1.827 local terms energy: -229.141914 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -67.461 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -697.334569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.334569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.334569 (E_RNA) where: Base-Base interactions energy: -457.073 where: short stacking energy: -188.392 Base-Backbone interact. energy: 0.879 local terms energy: -241.140792 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -53.674 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -492.561277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.561277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561277 (E_RNA) where: Base-Base interactions energy: -306.536 where: short stacking energy: -128.534 Base-Backbone interact. energy: -1.997 local terms energy: -184.028419 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -28.081 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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -537.073239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.073239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.073239 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.946 local terms energy: -176.022980 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -36.114 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: 291 Temperature: 1.350000 Total energy: -413.501050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.501050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.501050 (E_RNA) where: Base-Base interactions energy: -232.440 where: short stacking energy: -97.110 Base-Backbone interact. energy: -1.247 local terms energy: -179.814554 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -11.464 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: 292 Temperature: 0.900000 Total energy: -962.837299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.837299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.837299 (E_RNA) where: Base-Base interactions energy: -662.799 where: short stacking energy: -276.466 Base-Backbone interact. energy: -2.669 local terms energy: -297.370156 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -84.363 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: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -857.272978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.272978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.272978 (E_RNA) where: Base-Base interactions energy: -575.875 where: short stacking energy: -242.512 Base-Backbone interact. energy: -0.543 local terms energy: -280.854733 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -77.639 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -860.346709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.346709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.346709 (E_RNA) where: Base-Base interactions energy: -592.813 where: short stacking energy: -231.149 Base-Backbone interact. energy: -1.264 local terms energy: -266.269591 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -68.427 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -815.631615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.631615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.631615 (E_RNA) where: Base-Base interactions energy: -560.806 where: short stacking energy: -239.993 Base-Backbone interact. energy: -1.108 local terms energy: -253.717908 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -44.737 tors. eta vs tors. theta energy: -68.797 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -824.679658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.679658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.679658 (E_RNA) where: Base-Base interactions energy: -573.975 where: short stacking energy: -219.249 Base-Backbone interact. energy: 2.044 local terms energy: -252.748388 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -70.007 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -779.889116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.889116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.889116 (E_RNA) where: Base-Base interactions energy: -515.766 where: short stacking energy: -224.203 Base-Backbone interact. energy: 2.153 local terms energy: -266.275894 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -65.894 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -681.377398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.377398 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -185.628 Base-Backbone interact. energy: -0.540 local terms energy: -240.548855 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -504.600357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.600357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.600357 (E_RNA) where: Base-Base interactions energy: -311.671 where: short stacking energy: -134.211 Base-Backbone interact. energy: -1.610 local terms energy: -191.319640 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -32.989 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -567.382508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.382508 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.348 local terms energy: -181.332715 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -399.408810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.408810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.408810 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.646 local terms energy: -158.364566 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -942.960569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.960569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.960569 (E_RNA) where: Base-Base interactions energy: -656.512 where: short stacking energy: -271.689 Base-Backbone interact. energy: -1.244 local terms energy: -285.204391 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -43.869 tors. eta vs tors. theta energy: -81.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -889.423076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.423076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.423076 (E_RNA) where: Base-Base interactions energy: -603.723 where: short stacking energy: -248.537 Base-Backbone interact. energy: -0.926 local terms energy: -284.774638 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -74.208 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -850.141223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.141223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.141223 (E_RNA) where: Base-Base interactions energy: -570.161 where: short stacking energy: -241.599 Base-Backbone interact. energy: -0.170 local terms energy: -279.809389 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -78.037 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -860.492005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.492005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.492005 (E_RNA) where: Base-Base interactions energy: -604.695 where: short stacking energy: -251.191 Base-Backbone interact. energy: -0.818 local terms energy: -254.978612 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -797.438438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.438438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.438438 (E_RNA) where: Base-Base interactions energy: -544.943 where: short stacking energy: -227.881 Base-Backbone interact. energy: 2.820 local terms energy: -255.315591 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -62.801 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -754.794561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.794561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.794561 (E_RNA) where: Base-Base interactions energy: -528.601 where: short stacking energy: -231.686 Base-Backbone interact. energy: -0.839 local terms energy: -225.355108 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -68.671 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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -667.500916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.500916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.500916 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -189.941 Base-Backbone interact. energy: -0.546 local terms energy: -213.548658 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -532.665242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.665242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.665242 (E_RNA) where: Base-Base interactions energy: -331.330 where: short stacking energy: -146.044 Base-Backbone interact. energy: -2.444 local terms energy: -198.891735 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -32.429 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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -499.138602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.138602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.138602 (E_RNA) where: Base-Base interactions energy: -294.277 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.633 local terms energy: -204.228490 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -31.345 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -407.685700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.685700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.685700 (E_RNA) where: Base-Base interactions energy: -231.345 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.522 local terms energy: -175.818424 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -12.591 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -911.312167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.312167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.312167 (E_RNA) where: Base-Base interactions energy: -627.448 where: short stacking energy: -267.258 Base-Backbone interact. energy: 0.418 local terms energy: -284.282804 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -83.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -919.047865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.047865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.047865 (E_RNA) where: Base-Base interactions energy: -631.411 where: short stacking energy: -267.093 Base-Backbone interact. energy: -0.497 local terms energy: -287.140225 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -64.304 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -82.362 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -854.739420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.739420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.739420 (E_RNA) where: Base-Base interactions energy: -584.247 where: short stacking energy: -247.198 Base-Backbone interact. energy: -0.841 local terms energy: -269.651471 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -78.253 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: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -872.035487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.035487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.035487 (E_RNA) where: Base-Base interactions energy: -607.276 where: short stacking energy: -232.655 Base-Backbone interact. energy: -0.701 local terms energy: -264.058953 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -71.969 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -812.193828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.193828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.193828 (E_RNA) where: Base-Base interactions energy: -554.031 where: short stacking energy: -228.147 Base-Backbone interact. energy: 0.015 local terms energy: -258.177710 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -73.357 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: 294 Temperature: 1.150000 Total energy: -783.031388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.031388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.031388 (E_RNA) where: Base-Base interactions energy: -526.554 where: short stacking energy: -232.424 Base-Backbone interact. energy: 1.579 local terms energy: -258.056754 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -684.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.450325 (E_RNA) where: Base-Base interactions energy: -471.479 where: short stacking energy: -215.915 Base-Backbone interact. energy: -0.557 local terms energy: -212.414241 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -529.958594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.958594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.958594 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.986 local terms energy: -194.505720 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -28.833 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -509.819747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.819747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.819747 (E_RNA) where: Base-Base interactions energy: -320.305 where: short stacking energy: -140.693 Base-Backbone interact. energy: 1.706 local terms energy: -191.220973 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -26.392 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -414.782009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.782009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.782009 (E_RNA) where: Base-Base interactions energy: -236.465 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.766 local terms energy: -177.551278 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -6.881 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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -938.142390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.142390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.142390 (E_RNA) where: Base-Base interactions energy: -655.737 where: short stacking energy: -274.997 Base-Backbone interact. energy: 0.400 local terms energy: -282.806197 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -935.399543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.399543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.399543 (E_RNA) where: Base-Base interactions energy: -663.149 where: short stacking energy: -267.596 Base-Backbone interact. energy: -0.387 local terms energy: -271.863858 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -78.527 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -851.824841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.824841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.824841 (E_RNA) where: Base-Base interactions energy: -585.436 where: short stacking energy: -252.188 Base-Backbone interact. energy: -0.167 local terms energy: -266.221771 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -71.644 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -830.261880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.261880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.261880 (E_RNA) where: Base-Base interactions energy: -565.637 where: short stacking energy: -237.194 Base-Backbone interact. energy: -0.812 local terms energy: -263.812668 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -71.190 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: 295 Temperature: 1.100000 Total energy: -833.647236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.647236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.647236 (E_RNA) where: Base-Base interactions energy: -584.087 where: short stacking energy: -238.354 Base-Backbone interact. energy: -1.274 local terms energy: -248.287204 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -805.653241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.653241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.653241 (E_RNA) where: Base-Base interactions energy: -547.318 where: short stacking energy: -241.449 Base-Backbone interact. energy: -0.275 local terms energy: -258.059999 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -670.399566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.399566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.399566 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.557 local terms energy: -229.228519 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -43.464 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -481.591131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.591131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.591131 (E_RNA) where: Base-Base interactions energy: -301.653 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.972 local terms energy: -178.966139 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -595.650210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650210 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.017 local terms energy: -188.459473 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -428.154044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.154044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.154044 (E_RNA) where: Base-Base interactions energy: -245.127 where: short stacking energy: -116.653 Base-Backbone interact. energy: -0.878 local terms energy: -182.149803 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -946.633803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.633803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.633803 (E_RNA) where: Base-Base interactions energy: -661.160 where: short stacking energy: -273.004 Base-Backbone interact. energy: -0.869 local terms energy: -284.605642 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -81.586 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: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -938.230840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.230840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.230840 (E_RNA) where: Base-Base interactions energy: -658.634 where: short stacking energy: -269.383 Base-Backbone interact. energy: -1.579 local terms energy: -278.016997 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -850.268205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.268205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.268205 (E_RNA) where: Base-Base interactions energy: -587.102 where: short stacking energy: -231.456 Base-Backbone interact. energy: 0.910 local terms energy: -264.075542 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -823.565602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.565602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.565602 (E_RNA) where: Base-Base interactions energy: -555.063 where: short stacking energy: -234.156 Base-Backbone interact. energy: 0.664 local terms energy: -269.166932 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -70.687 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -833.300316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.300316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.300316 (E_RNA) where: Base-Base interactions energy: -568.387 where: short stacking energy: -239.775 Base-Backbone interact. energy: -0.552 local terms energy: -264.361174 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -779.994812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.994812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.994812 (E_RNA) where: Base-Base interactions energy: -548.758 where: short stacking energy: -227.909 Base-Backbone interact. energy: -0.705 local terms energy: -230.531901 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -68.212 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -663.459773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.459773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.459773 (E_RNA) where: Base-Base interactions energy: -447.696 where: short stacking energy: -200.532 Base-Backbone interact. energy: 0.078 local terms energy: -215.842116 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -471.945778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.945778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.945778 (E_RNA) where: Base-Base interactions energy: -297.242 where: short stacking energy: -127.786 Base-Backbone interact. energy: 1.162 local terms energy: -175.865671 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -564.570564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.570564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570564 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -171.834 Base-Backbone interact. energy: 1.660 local terms energy: -167.618578 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -393.957636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.957636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.957636 (E_RNA) where: Base-Base interactions energy: -232.667 where: short stacking energy: -107.846 Base-Backbone interact. energy: 1.362 local terms energy: -162.652444 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -953.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.433200 (E_RNA) where: Base-Base interactions energy: -668.399 where: short stacking energy: -276.665 Base-Backbone interact. energy: -0.680 local terms energy: -284.354524 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -84.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -945.265336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.265336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.265336 (E_RNA) where: Base-Base interactions energy: -661.712 where: short stacking energy: -270.085 Base-Backbone interact. energy: -0.654 local terms energy: -282.899509 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -85.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -861.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.478840 (E_RNA) where: Base-Base interactions energy: -596.210 where: short stacking energy: -245.510 Base-Backbone interact. energy: 0.195 local terms energy: -265.463560 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -76.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -864.884237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.884237 (E_RNA) where: Base-Base interactions energy: -595.700 where: short stacking energy: -238.014 Base-Backbone interact. energy: -1.294 local terms energy: -267.890247 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -71.701 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -802.456118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.456118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.456118 (E_RNA) where: Base-Base interactions energy: -559.769 where: short stacking energy: -228.521 Base-Backbone interact. energy: -0.928 local terms energy: -241.758971 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -66.837 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: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -797.706548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.706548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.706548 (E_RNA) where: Base-Base interactions energy: -553.600 where: short stacking energy: -232.996 Base-Backbone interact. energy: 0.577 local terms energy: -244.683215 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -67.387 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -674.605517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.605517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.605517 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -186.348 Base-Backbone interact. energy: -0.079 local terms energy: -230.686761 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -49.135 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -597.178838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178838 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -152.473 Base-Backbone interact. energy: -1.230 local terms energy: -214.657885 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -497.452097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.452097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452097 (E_RNA) where: Base-Base interactions energy: -318.915 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.611 local terms energy: -177.926149 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -461.617508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.617508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.617508 (E_RNA) where: Base-Base interactions energy: -299.969 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.785 local terms energy: -160.863583 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -24.673 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -961.100120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.100120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.100120 (E_RNA) where: Base-Base interactions energy: -665.307 where: short stacking energy: -274.814 Base-Backbone interact. energy: -2.196 local terms energy: -293.597381 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -89.137 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -927.489642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.489642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.489642 (E_RNA) where: Base-Base interactions energy: -647.651 where: short stacking energy: -279.709 Base-Backbone interact. energy: -0.009 local terms energy: -279.828670 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -80.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -894.062838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.062838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.062838 (E_RNA) where: Base-Base interactions energy: -617.647 where: short stacking energy: -254.879 Base-Backbone interact. energy: 0.870 local terms energy: -277.285964 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -75.484 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: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -841.433478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.433478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.433478 (E_RNA) where: Base-Base interactions energy: -569.508 where: short stacking energy: -241.393 Base-Backbone interact. energy: -0.343 local terms energy: -271.583021 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -76.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -799.699573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.699573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.699573 (E_RNA) where: Base-Base interactions energy: -559.778 where: short stacking energy: -239.368 Base-Backbone interact. energy: -0.477 local terms energy: -239.444589 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -71.962 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -786.509812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.509812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.509812 (E_RNA) where: Base-Base interactions energy: -538.718 where: short stacking energy: -236.666 Base-Backbone interact. energy: 0.077 local terms energy: -247.868761 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -67.658 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -673.476467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.476467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.476467 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -193.963 Base-Backbone interact. energy: -0.734 local terms energy: -231.460441 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -635.313206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.313206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.313206 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.432 local terms energy: -206.959762 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -52.039 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -515.177977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.177977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.177977 (E_RNA) where: Base-Base interactions energy: -329.532 where: short stacking energy: -149.918 Base-Backbone interact. energy: 2.226 local terms energy: -187.872504 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -368.891117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.891117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.891117 (E_RNA) where: Base-Base interactions energy: -213.562 where: short stacking energy: -81.266 Base-Backbone interact. energy: 0.404 local terms energy: -155.732614 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -949.947030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.947030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.947030 (E_RNA) where: Base-Base interactions energy: -677.325 where: short stacking energy: -267.711 Base-Backbone interact. energy: -0.616 local terms energy: -272.005505 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -87.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -883.908841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.908841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.908841 (E_RNA) where: Base-Base interactions energy: -607.096 where: short stacking energy: -233.642 Base-Backbone interact. energy: 0.509 local terms energy: -277.321104 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -902.318237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.318237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.318237 (E_RNA) where: Base-Base interactions energy: -615.027 where: short stacking energy: -253.890 Base-Backbone interact. energy: -0.587 local terms energy: -286.704437 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -81.088 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -837.317087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.317087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.317087 (E_RNA) where: Base-Base interactions energy: -574.922 where: short stacking energy: -235.985 Base-Backbone interact. energy: -0.272 local terms energy: -262.123268 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -77.977 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -793.242467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.242467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.242467 (E_RNA) where: Base-Base interactions energy: -532.965 where: short stacking energy: -218.028 Base-Backbone interact. energy: -0.510 local terms energy: -259.767819 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -788.530180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.530180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.530180 (E_RNA) where: Base-Base interactions energy: -532.173 where: short stacking energy: -222.599 Base-Backbone interact. energy: -0.920 local terms energy: -255.437800 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -69.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -652.530156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.530156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.530156 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -204.845 Base-Backbone interact. energy: 0.618 local terms energy: -211.603876 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -56.219 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: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -608.975711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975711 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.532 local terms energy: -191.759261 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -475.938179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.938179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.938179 (E_RNA) where: Base-Base interactions energy: -280.776 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.653 local terms energy: -194.508671 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -390.376050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376050 (E_RNA) where: Base-Base interactions energy: -212.300 where: short stacking energy: -107.363 Base-Backbone interact. energy: -1.220 local terms energy: -176.855624 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -951.454775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.454775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.454775 (E_RNA) where: Base-Base interactions energy: -655.329 where: short stacking energy: -259.694 Base-Backbone interact. energy: -1.290 local terms energy: -294.835854 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -88.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -903.389488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.389488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.389488 (E_RNA) where: Base-Base interactions energy: -622.764 where: short stacking energy: -255.509 Base-Backbone interact. energy: -0.118 local terms energy: -280.507595 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -83.147 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -901.492172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.492172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.492172 (E_RNA) where: Base-Base interactions energy: -636.692 where: short stacking energy: -265.205 Base-Backbone interact. energy: -0.778 local terms energy: -264.021522 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -78.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -840.130660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.130660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.130660 (E_RNA) where: Base-Base interactions energy: -575.222 where: short stacking energy: -235.550 Base-Backbone interact. energy: -0.786 local terms energy: -264.122130 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -800.779415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.779415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.779415 (E_RNA) where: Base-Base interactions energy: -564.137 where: short stacking energy: -232.823 Base-Backbone interact. energy: 0.493 local terms energy: -237.135678 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -764.977194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.977194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.977194 (E_RNA) where: Base-Base interactions energy: -529.371 where: short stacking energy: -217.243 Base-Backbone interact. energy: -0.205 local terms energy: -235.401000 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -661.684304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.684304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.684304 (E_RNA) where: Base-Base interactions energy: -453.915 where: short stacking energy: -203.101 Base-Backbone interact. energy: 0.365 local terms energy: -208.134317 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -60.924 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -563.333189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333189 (E_RNA) where: Base-Base interactions energy: -362.134 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.702 local terms energy: -200.497188 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -40.692 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -439.223088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.223088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.223088 (E_RNA) where: Base-Base interactions energy: -270.921 where: short stacking energy: -122.571 Base-Backbone interact. energy: 4.172 local terms energy: -172.474387 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -5.499 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -409.424265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.424265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.424265 (E_RNA) where: Base-Base interactions energy: -246.175 where: short stacking energy: -121.137 Base-Backbone interact. energy: 0.870 local terms energy: -164.119085 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -20.502 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: 301 Temperature: 0.900000 Total energy: -946.128770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.128770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.128770 (E_RNA) where: Base-Base interactions energy: -662.786 where: short stacking energy: -255.755 Base-Backbone interact. energy: 0.632 local terms energy: -283.974419 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -82.033 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -893.021407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.021407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.021407 (E_RNA) where: Base-Base interactions energy: -620.516 where: short stacking energy: -261.089 Base-Backbone interact. energy: 0.867 local terms energy: -273.372742 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -81.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -918.447734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.447734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.447734 (E_RNA) where: Base-Base interactions energy: -638.857 where: short stacking energy: -265.115 Base-Backbone interact. energy: -0.956 local terms energy: -278.635490 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -80.188 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -816.879351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.879351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.879351 (E_RNA) where: Base-Base interactions energy: -576.162 where: short stacking energy: -242.177 Base-Backbone interact. energy: -0.795 local terms energy: -239.922122 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -817.416937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.416937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.416937 (E_RNA) where: Base-Base interactions energy: -547.509 where: short stacking energy: -237.246 Base-Backbone interact. energy: -0.827 local terms energy: -269.080960 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -72.329 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: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -791.119073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.119073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.119073 (E_RNA) where: Base-Base interactions energy: -538.460 where: short stacking energy: -227.122 Base-Backbone interact. energy: -0.868 local terms energy: -251.790729 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -65.753 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: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -645.093469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.093469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.093469 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -177.811 Base-Backbone interact. energy: 1.890 local terms energy: -218.277903 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -48.207 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: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -571.762183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.762183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762183 (E_RNA) where: Base-Base interactions energy: -365.025 where: short stacking energy: -164.996 Base-Backbone interact. energy: -1.465 local terms energy: -205.271816 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -38.740 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -434.554159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.554159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.554159 (E_RNA) where: Base-Base interactions energy: -244.152 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.706 local terms energy: -189.695733 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -22.555 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -402.357079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.357079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.357079 (E_RNA) where: Base-Base interactions energy: -240.959 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.975 local terms energy: -160.423398 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -19.658 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -941.867937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.867937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.867937 (E_RNA) where: Base-Base interactions energy: -657.019 where: short stacking energy: -269.493 Base-Backbone interact. energy: 0.250 local terms energy: -285.099180 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -84.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -904.276726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.276726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.276726 (E_RNA) where: Base-Base interactions energy: -626.297 where: short stacking energy: -258.767 Base-Backbone interact. energy: -1.674 local terms energy: -276.305636 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -79.661 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -926.160276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.160276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.160276 (E_RNA) where: Base-Base interactions energy: -645.786 where: short stacking energy: -265.902 Base-Backbone interact. energy: -0.355 local terms energy: -280.018882 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -853.228208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.228208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.228208 (E_RNA) where: Base-Base interactions energy: -579.546 where: short stacking energy: -251.128 Base-Backbone interact. energy: -0.719 local terms energy: -272.962730 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -79.441 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: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -806.007334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.007334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.007334 (E_RNA) where: Base-Base interactions energy: -538.082 where: short stacking energy: -224.744 Base-Backbone interact. energy: 1.715 local terms energy: -269.639834 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -79.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -795.174024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.174024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.174024 (E_RNA) where: Base-Base interactions energy: -550.159 where: short stacking energy: -233.065 Base-Backbone interact. energy: -0.897 local terms energy: -244.118077 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -71.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -669.917755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.917755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.917755 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -189.527 Base-Backbone interact. energy: -0.559 local terms energy: -234.773186 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -56.592 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: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -609.439073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.439073 (E_RNA) where: Base-Base interactions energy: -406.130 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.597 local terms energy: -202.712401 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -43.701 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -445.837906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.837906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.837906 (E_RNA) where: Base-Base interactions energy: -280.184 where: short stacking energy: -109.171 Base-Backbone interact. energy: -0.907 local terms energy: -164.746373 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -16.446 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -389.813536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.813536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.813536 (E_RNA) where: Base-Base interactions energy: -217.701 where: short stacking energy: -108.326 Base-Backbone interact. energy: 0.195 local terms energy: -172.307524 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -948.598211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.598211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.598211 (E_RNA) where: Base-Base interactions energy: -650.876 where: short stacking energy: -266.856 Base-Backbone interact. energy: -0.803 local terms energy: -296.919606 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -83.348 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -941.697698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.697698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.697698 (E_RNA) where: Base-Base interactions energy: -660.037 where: short stacking energy: -276.368 Base-Backbone interact. energy: -1.670 local terms energy: -279.990436 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -84.242 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -871.012377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.012377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.012377 (E_RNA) where: Base-Base interactions energy: -606.495 where: short stacking energy: -248.038 Base-Backbone interact. energy: -1.888 local terms energy: -262.629478 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -847.737269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.737269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.737269 (E_RNA) where: Base-Base interactions energy: -581.164 where: short stacking energy: -234.107 Base-Backbone interact. energy: -0.834 local terms energy: -265.738869 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -75.825 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -807.451716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.451716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.451716 (E_RNA) where: Base-Base interactions energy: -558.437 where: short stacking energy: -245.641 Base-Backbone interact. energy: -0.802 local terms energy: -248.212439 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -772.454735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.454735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.454735 (E_RNA) where: Base-Base interactions energy: -542.485 where: short stacking energy: -218.167 Base-Backbone interact. energy: -0.905 local terms energy: -229.065400 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -689.307692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.307692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.307692 (E_RNA) where: Base-Base interactions energy: -465.399 where: short stacking energy: -185.906 Base-Backbone interact. energy: -1.421 local terms energy: -222.487754 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -55.490 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -652.155485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.155485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.155485 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -181.487 Base-Backbone interact. energy: -1.418 local terms energy: -224.254178 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -52.471 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -428.154387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.154387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.154387 (E_RNA) where: Base-Base interactions energy: -253.761 where: short stacking energy: -116.584 Base-Backbone interact. energy: -0.533 local terms energy: -173.860831 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -16.232 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: 303 Temperature: 1.350000 Total energy: -393.086303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.086303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.086303 (E_RNA) where: Base-Base interactions energy: -226.253 where: short stacking energy: -110.368 Base-Backbone interact. energy: -1.235 local terms energy: -165.597781 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -12.205 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: 304 Temperature: 0.900000 Total energy: -951.501747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.501747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.501747 (E_RNA) where: Base-Base interactions energy: -655.967 where: short stacking energy: -269.576 Base-Backbone interact. energy: -0.884 local terms energy: -294.651017 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -87.368 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: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -939.623220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.623220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.623220 (E_RNA) where: Base-Base interactions energy: -646.170 where: short stacking energy: -267.355 Base-Backbone interact. energy: -0.897 local terms energy: -292.555647 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -80.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -866.105913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.105913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.105913 (E_RNA) where: Base-Base interactions energy: -614.091 where: short stacking energy: -241.740 Base-Backbone interact. energy: -1.236 local terms energy: -250.779145 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -74.505 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -869.204559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.204559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.204559 (E_RNA) where: Base-Base interactions energy: -594.416 where: short stacking energy: -258.780 Base-Backbone interact. energy: 0.015 local terms energy: -274.803577 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -57.345 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -78.938 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: 304 Temperature: 1.100000 Total energy: -794.191537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.191537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.191537 (E_RNA) where: Base-Base interactions energy: -521.604 where: short stacking energy: -224.485 Base-Backbone interact. energy: -0.517 local terms energy: -272.070603 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -795.390976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.390976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.390976 (E_RNA) where: Base-Base interactions energy: -533.795 where: short stacking energy: -219.851 Base-Backbone interact. energy: 0.236 local terms energy: -261.832206 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -650.714696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.714696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.714696 (E_RNA) where: Base-Base interactions energy: -446.848 where: short stacking energy: -177.863 Base-Backbone interact. energy: -1.422 local terms energy: -202.445249 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -37.453 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -631.636182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.636182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.636182 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -170.295 Base-Backbone interact. energy: 3.586 local terms energy: -198.972976 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -481.072310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.072310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.072310 (E_RNA) where: Base-Base interactions energy: -299.331 where: short stacking energy: -136.859 Base-Backbone interact. energy: -1.984 local terms energy: -179.756927 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -24.879 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -403.041721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.041721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.041721 (E_RNA) where: Base-Base interactions energy: -238.987 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.893 local terms energy: -163.162038 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -950.070475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.070475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.070475 (E_RNA) where: Base-Base interactions energy: -665.729 where: short stacking energy: -266.481 Base-Backbone interact. energy: -0.864 local terms energy: -283.477945 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -82.138 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -922.388132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.388132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.388132 (E_RNA) where: Base-Base interactions energy: -650.479 where: short stacking energy: -266.261 Base-Backbone interact. energy: -0.422 local terms energy: -271.486482 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -80.943 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -864.854536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.854536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.854536 (E_RNA) where: Base-Base interactions energy: -597.929 where: short stacking energy: -236.417 Base-Backbone interact. energy: -1.170 local terms energy: -265.755605 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -72.061 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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -838.139524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.139524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.139524 (E_RNA) where: Base-Base interactions energy: -563.208 where: short stacking energy: -240.629 Base-Backbone interact. energy: -0.023 local terms energy: -274.908893 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -70.179 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: 305 Temperature: 1.100000 Total energy: -789.655954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.655954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.655954 (E_RNA) where: Base-Base interactions energy: -545.097 where: short stacking energy: -221.136 Base-Backbone interact. energy: -0.534 local terms energy: -244.024954 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -68.700 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -783.464816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.464816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.464816 (E_RNA) where: Base-Base interactions energy: -534.306 where: short stacking energy: -239.285 Base-Backbone interact. energy: -0.301 local terms energy: -248.857551 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -672.325792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.325792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.325792 (E_RNA) where: Base-Base interactions energy: -448.448 where: short stacking energy: -200.283 Base-Backbone interact. energy: -0.371 local terms energy: -223.506535 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -56.860 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -664.696166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.696166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.696166 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -180.834 Base-Backbone interact. energy: -0.844 local terms energy: -228.445195 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -53.940 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -449.065934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.065934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.065934 (E_RNA) where: Base-Base interactions energy: -280.111 where: short stacking energy: -126.513 Base-Backbone interact. energy: 0.568 local terms energy: -169.522330 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -367.331461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.331461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.331461 (E_RNA) where: Base-Base interactions energy: -190.071 where: short stacking energy: -110.053 Base-Backbone interact. energy: -1.222 local terms energy: -176.037765 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -18.496 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -956.822386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.822386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.822386 (E_RNA) where: Base-Base interactions energy: -666.011 where: short stacking energy: -260.747 Base-Backbone interact. energy: -0.768 local terms energy: -290.043563 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -83.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -936.636448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.636448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.636448 (E_RNA) where: Base-Base interactions energy: -658.392 where: short stacking energy: -250.232 Base-Backbone interact. energy: -2.216 local terms energy: -276.028360 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -73.394 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -848.964242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.964242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.964242 (E_RNA) where: Base-Base interactions energy: -583.336 where: short stacking energy: -234.303 Base-Backbone interact. energy: -0.413 local terms energy: -265.215704 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -840.913717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.913717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.913717 (E_RNA) where: Base-Base interactions energy: -583.041 where: short stacking energy: -248.814 Base-Backbone interact. energy: -0.772 local terms energy: -257.100627 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -70.340 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -793.032685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.032685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.032685 (E_RNA) where: Base-Base interactions energy: -540.922 where: short stacking energy: -233.914 Base-Backbone interact. energy: 0.661 local terms energy: -252.772358 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -795.782350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.782350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.782350 (E_RNA) where: Base-Base interactions energy: -551.657 where: short stacking energy: -234.827 Base-Backbone interact. energy: 3.734 local terms energy: -247.859965 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -616.189862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.189862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.189862 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -197.616 Base-Backbone interact. energy: -1.894 local terms energy: -210.741838 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -616.402869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.402869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.402869 (E_RNA) where: Base-Base interactions energy: -418.937 where: short stacking energy: -159.398 Base-Backbone interact. energy: -1.147 local terms energy: -196.318776 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -493.313605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.313605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.313605 (E_RNA) where: Base-Base interactions energy: -317.231 where: short stacking energy: -148.916 Base-Backbone interact. energy: 0.533 local terms energy: -176.616033 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -407.339621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.339621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.339621 (E_RNA) where: Base-Base interactions energy: -238.704 where: short stacking energy: -123.205 Base-Backbone interact. energy: -1.905 local terms energy: -166.731374 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -956.948253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.948253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.948253 (E_RNA) where: Base-Base interactions energy: -663.107 where: short stacking energy: -271.952 Base-Backbone interact. energy: -1.431 local terms energy: -292.410528 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -88.227 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -921.071186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.071186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.071186 (E_RNA) where: Base-Base interactions energy: -642.483 where: short stacking energy: -250.477 Base-Backbone interact. energy: -1.759 local terms energy: -276.829194 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -883.940021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.940021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.940021 (E_RNA) where: Base-Base interactions energy: -613.908 where: short stacking energy: -254.750 Base-Backbone interact. energy: -0.741 local terms energy: -269.291236 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -73.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -823.984824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.984824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.984824 (E_RNA) where: Base-Base interactions energy: -575.322 where: short stacking energy: -236.024 Base-Backbone interact. energy: 7.013 local terms energy: -255.676172 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -71.100 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -802.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.035482 (E_RNA) where: Base-Base interactions energy: -547.566 where: short stacking energy: -229.172 Base-Backbone interact. energy: -0.355 local terms energy: -254.114447 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -775.468336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.468336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.468336 (E_RNA) where: Base-Base interactions energy: -533.187 where: short stacking energy: -234.355 Base-Backbone interact. energy: -0.486 local terms energy: -241.795461 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -672.659030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.659030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.659030 (E_RNA) where: Base-Base interactions energy: -446.500 where: short stacking energy: -204.473 Base-Backbone interact. energy: 1.834 local terms energy: -227.993032 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -54.760 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: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -608.504522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.504522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.504522 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.301 local terms energy: -198.214220 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -461.197770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.197770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.197770 (E_RNA) where: Base-Base interactions energy: -289.403 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.776 local terms energy: -171.018883 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -34.350 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -397.848386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.848386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.848386 (E_RNA) where: Base-Base interactions energy: -252.737 where: short stacking energy: -109.683 Base-Backbone interact. energy: 1.724 local terms energy: -146.835339 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -4.346 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: 308 Temperature: 0.900000 Total energy: -956.257780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.257780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.257780 (E_RNA) where: Base-Base interactions energy: -667.859 where: short stacking energy: -272.444 Base-Backbone interact. energy: -1.017 local terms energy: -287.381909 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -88.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -931.310615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.310615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.310615 (E_RNA) where: Base-Base interactions energy: -647.497 where: short stacking energy: -274.931 Base-Backbone interact. energy: 0.394 local terms energy: -284.207889 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -87.070 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -862.233986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.233986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.233986 (E_RNA) where: Base-Base interactions energy: -602.614 where: short stacking energy: -253.721 Base-Backbone interact. energy: 0.470 local terms energy: -260.089249 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -72.331 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -838.185242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.185242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.185242 (E_RNA) where: Base-Base interactions energy: -579.583 where: short stacking energy: -242.373 Base-Backbone interact. energy: -0.622 local terms energy: -257.980161 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -77.460 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -795.964571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.964571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.964571 (E_RNA) where: Base-Base interactions energy: -533.967 where: short stacking energy: -224.167 Base-Backbone interact. energy: -1.158 local terms energy: -260.839616 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -781.669126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.669126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.669126 (E_RNA) where: Base-Base interactions energy: -530.880 where: short stacking energy: -218.899 Base-Backbone interact. energy: -0.024 local terms energy: -250.764704 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -654.126979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.126979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.126979 (E_RNA) where: Base-Base interactions energy: -447.726 where: short stacking energy: -194.671 Base-Backbone interact. energy: 0.037 local terms energy: -206.438221 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -53.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -641.758182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.758182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.758182 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -168.921 Base-Backbone interact. energy: 1.002 local terms energy: -210.775232 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -438.205347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.205347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.205347 (E_RNA) where: Base-Base interactions energy: -260.189 where: short stacking energy: -126.656 Base-Backbone interact. energy: 0.426 local terms energy: -178.442377 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -437.246169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.246169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.246169 (E_RNA) where: Base-Base interactions energy: -250.091 where: short stacking energy: -109.942 Base-Backbone interact. energy: -1.902 local terms energy: -185.252647 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -969.113812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.113812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.113812 (E_RNA) where: Base-Base interactions energy: -677.157 where: short stacking energy: -273.765 Base-Backbone interact. energy: 0.700 local terms energy: -292.656477 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -88.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -898.916477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.916477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.916477 (E_RNA) where: Base-Base interactions energy: -612.336 where: short stacking energy: -263.717 Base-Backbone interact. energy: -0.982 local terms energy: -285.597682 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -82.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -868.958120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.958120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.958120 (E_RNA) where: Base-Base interactions energy: -593.833 where: short stacking energy: -242.802 Base-Backbone interact. energy: -1.511 local terms energy: -273.614188 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -827.455576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.455576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.455576 (E_RNA) where: Base-Base interactions energy: -567.800 where: short stacking energy: -237.298 Base-Backbone interact. energy: -1.133 local terms energy: -258.522453 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -79.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -807.650227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.650227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.650227 (E_RNA) where: Base-Base interactions energy: -541.500 where: short stacking energy: -230.427 Base-Backbone interact. energy: -0.955 local terms energy: -265.194557 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -772.617876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.617876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.617876 (E_RNA) where: Base-Base interactions energy: -532.524 where: short stacking energy: -223.997 Base-Backbone interact. energy: -0.409 local terms energy: -239.685001 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -68.539 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -616.471102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.471102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.471102 (E_RNA) where: Base-Base interactions energy: -402.522 where: short stacking energy: -168.336 Base-Backbone interact. energy: -1.230 local terms energy: -212.718411 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -556.953891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.953891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.953891 (E_RNA) where: Base-Base interactions energy: -356.064 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.521 local terms energy: -200.369162 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -498.283979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.283979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.283979 (E_RNA) where: Base-Base interactions energy: -304.729 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.946 local terms energy: -192.608516 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -404.670133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.670133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.670133 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -126.031 Base-Backbone interact. energy: 0.344 local terms energy: -155.375280 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -21.942 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -946.160364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.160364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.160364 (E_RNA) where: Base-Base interactions energy: -652.682 where: short stacking energy: -273.133 Base-Backbone interact. energy: 0.218 local terms energy: -293.696144 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -88.470 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -901.266950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.266950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.266950 (E_RNA) where: Base-Base interactions energy: -621.932 where: short stacking energy: -260.230 Base-Backbone interact. energy: -0.065 local terms energy: -279.270638 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -76.420 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -859.553618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.553618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.553618 (E_RNA) where: Base-Base interactions energy: -597.354 where: short stacking energy: -237.518 Base-Backbone interact. energy: -0.657 local terms energy: -261.542186 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -74.807 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -833.547978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.547978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.547978 (E_RNA) where: Base-Base interactions energy: -573.584 where: short stacking energy: -248.500 Base-Backbone interact. energy: -2.223 local terms energy: -257.740729 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -75.665 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: 310 Temperature: 1.100000 Total energy: -793.782574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.782574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.782574 (E_RNA) where: Base-Base interactions energy: -546.940 where: short stacking energy: -229.639 Base-Backbone interact. energy: 0.206 local terms energy: -247.048651 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -773.255937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.255937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.255937 (E_RNA) where: Base-Base interactions energy: -553.887 where: short stacking energy: -239.146 Base-Backbone interact. energy: -0.452 local terms energy: -218.917360 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -70.197 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: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -586.551086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551086 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.652 local terms energy: -199.361853 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -577.406520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406520 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -151.016 Base-Backbone interact. energy: 1.381 local terms energy: -187.015403 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -33.216 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -530.123593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.123593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.123593 (E_RNA) where: Base-Base interactions energy: -336.946 where: short stacking energy: -146.419 Base-Backbone interact. energy: -1.411 local terms energy: -191.766683 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -33.739 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: 310 Temperature: 1.350000 Total energy: -393.865353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.865353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.865353 (E_RNA) where: Base-Base interactions energy: -244.315 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.041 local terms energy: -149.509076 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -940.897583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.897583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.897583 (E_RNA) where: Base-Base interactions energy: -652.548 where: short stacking energy: -251.794 Base-Backbone interact. energy: -3.100 local terms energy: -285.249640 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -82.096 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -915.108423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.108423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.108423 (E_RNA) where: Base-Base interactions energy: -635.675 where: short stacking energy: -259.850 Base-Backbone interact. energy: -1.174 local terms energy: -278.259822 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -82.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -855.699311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.699311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.699311 (E_RNA) where: Base-Base interactions energy: -583.860 where: short stacking energy: -249.173 Base-Backbone interact. energy: -0.560 local terms energy: -271.279575 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -832.986089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.986089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.986089 (E_RNA) where: Base-Base interactions energy: -574.127 where: short stacking energy: -240.618 Base-Backbone interact. energy: -0.244 local terms energy: -258.615396 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -67.373 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: 311 Temperature: 1.100000 Total energy: -816.716510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.716510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.716510 (E_RNA) where: Base-Base interactions energy: -568.122 where: short stacking energy: -242.169 Base-Backbone interact. energy: 1.283 local terms energy: -249.877897 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -73.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -770.005871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.005871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.005871 (E_RNA) where: Base-Base interactions energy: -527.199 where: short stacking energy: -218.662 Base-Backbone interact. energy: -0.811 local terms energy: -241.996001 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -65.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -605.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482039 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.990 local terms energy: -213.102884 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -40.734 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -577.790140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.790140 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -151.234 Base-Backbone interact. energy: 2.382 local terms energy: -199.157188 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -519.299306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299306 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -141.590 Base-Backbone interact. energy: -3.378 local terms energy: -174.773579 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -412.344104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.344104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.344104 (E_RNA) where: Base-Base interactions energy: -254.502 where: short stacking energy: -104.004 Base-Backbone interact. energy: -0.629 local terms energy: -157.213442 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -15.162 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -914.803176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.803176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.803176 (E_RNA) where: Base-Base interactions energy: -633.348 where: short stacking energy: -274.421 Base-Backbone interact. energy: -2.015 local terms energy: -279.439701 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -83.592 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: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -939.979547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.979547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.979547 (E_RNA) where: Base-Base interactions energy: -653.708 where: short stacking energy: -270.025 Base-Backbone interact. energy: 0.292 local terms energy: -286.563763 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -90.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -855.162076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.162076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.162076 (E_RNA) where: Base-Base interactions energy: -613.046 where: short stacking energy: -237.766 Base-Backbone interact. energy: 0.823 local terms energy: -242.938339 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -823.382211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.382211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.382211 (E_RNA) where: Base-Base interactions energy: -568.356 where: short stacking energy: -239.408 Base-Backbone interact. energy: -0.309 local terms energy: -254.717332 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -75.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -808.195755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.195755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.195755 (E_RNA) where: Base-Base interactions energy: -546.102 where: short stacking energy: -239.233 Base-Backbone interact. energy: -0.519 local terms energy: -261.574159 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -67.293 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -760.788789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.788789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.788789 (E_RNA) where: Base-Base interactions energy: -510.610 where: short stacking energy: -218.369 Base-Backbone interact. energy: -0.582 local terms energy: -249.596064 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -67.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -553.342878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.342878 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -154.169 Base-Backbone interact. energy: -1.024 local terms energy: -217.146411 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -559.699563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.699563 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -157.721 Base-Backbone interact. energy: -1.269 local terms energy: -190.815451 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -514.445970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.445970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.445970 (E_RNA) where: Base-Base interactions energy: -313.424 where: short stacking energy: -139.881 Base-Backbone interact. energy: -0.950 local terms energy: -200.071201 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -26.787 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -396.822183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.822183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.822183 (E_RNA) where: Base-Base interactions energy: -246.478 where: short stacking energy: -114.494 Base-Backbone interact. energy: -1.097 local terms energy: -149.246960 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -913.408673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.408673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.408673 (E_RNA) where: Base-Base interactions energy: -636.212 where: short stacking energy: -262.874 Base-Backbone interact. energy: -0.817 local terms energy: -276.379361 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -912.265536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.265536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.265536 (E_RNA) where: Base-Base interactions energy: -628.463 where: short stacking energy: -261.574 Base-Backbone interact. energy: 0.340 local terms energy: -284.142071 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -81.082 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: 313 Temperature: 1.000000 Total energy: -915.466718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.466718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.466718 (E_RNA) where: Base-Base interactions energy: -646.062 where: short stacking energy: -258.565 Base-Backbone interact. energy: -1.419 local terms energy: -267.985344 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -83.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -801.675782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.675782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.675782 (E_RNA) where: Base-Base interactions energy: -548.173 where: short stacking energy: -230.150 Base-Backbone interact. energy: 0.347 local terms energy: -253.850371 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -68.977 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -831.727791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.727791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.727791 (E_RNA) where: Base-Base interactions energy: -563.592 where: short stacking energy: -235.469 Base-Backbone interact. energy: -0.440 local terms energy: -267.696499 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -78.437 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -747.061983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.061983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.061983 (E_RNA) where: Base-Base interactions energy: -514.287 where: short stacking energy: -220.533 Base-Backbone interact. energy: 4.407 local terms energy: -237.181411 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -553.406006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.406006 (E_RNA) where: Base-Base interactions energy: -351.839 where: short stacking energy: -142.811 Base-Backbone interact. energy: 1.168 local terms energy: -202.734200 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -499.284749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.284749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.284749 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -140.105 Base-Backbone interact. energy: -1.646 local terms energy: -190.025860 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -529.601356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.601356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.601356 (E_RNA) where: Base-Base interactions energy: -333.447 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.153 local terms energy: -196.001450 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -417.234679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.234679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.234679 (E_RNA) where: Base-Base interactions energy: -254.525 where: short stacking energy: -124.743 Base-Backbone interact. energy: 1.302 local terms energy: -164.011614 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -24.235 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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -930.177678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.177678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.177678 (E_RNA) where: Base-Base interactions energy: -650.519 where: short stacking energy: -261.829 Base-Backbone interact. energy: -0.956 local terms energy: -278.702949 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -80.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -926.796342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.796342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.796342 (E_RNA) where: Base-Base interactions energy: -654.335 where: short stacking energy: -257.292 Base-Backbone interact. energy: -0.908 local terms energy: -271.553206 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -883.070308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.070308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.070308 (E_RNA) where: Base-Base interactions energy: -617.922 where: short stacking energy: -238.095 Base-Backbone interact. energy: -1.525 local terms energy: -263.623815 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -812.398584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.398584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.398584 (E_RNA) where: Base-Base interactions energy: -553.501 where: short stacking energy: -246.233 Base-Backbone interact. energy: 0.666 local terms energy: -259.563595 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -65.123 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -824.924566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.924566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.924566 (E_RNA) where: Base-Base interactions energy: -571.293 where: short stacking energy: -232.590 Base-Backbone interact. energy: -3.323 local terms energy: -250.308776 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -66.964 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -735.989028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.989028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.989028 (E_RNA) where: Base-Base interactions energy: -491.500 where: short stacking energy: -210.596 Base-Backbone interact. energy: -1.225 local terms energy: -243.264188 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -572.742636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742636 (E_RNA) where: Base-Base interactions energy: -354.413 where: short stacking energy: -157.715 Base-Backbone interact. energy: 0.098 local terms energy: -218.427442 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -524.010740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010740 (E_RNA) where: Base-Base interactions energy: -321.028 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.284 local terms energy: -202.698802 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -42.416 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -437.726150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.726150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.726150 (E_RNA) where: Base-Base interactions energy: -265.938 where: short stacking energy: -127.930 Base-Backbone interact. energy: -1.399 local terms energy: -170.389319 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -22.171 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -517.613864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.613864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.613864 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -131.988 Base-Backbone interact. energy: -1.059 local terms energy: -180.142276 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -25.779 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -921.990155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.990155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.990155 (E_RNA) where: Base-Base interactions energy: -634.682 where: short stacking energy: -261.942 Base-Backbone interact. energy: -0.986 local terms energy: -286.321631 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -79.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -919.996651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.996651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.996651 (E_RNA) where: Base-Base interactions energy: -658.998 where: short stacking energy: -265.080 Base-Backbone interact. energy: 0.169 local terms energy: -261.167003 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -84.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -892.181931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.181931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.181931 (E_RNA) where: Base-Base interactions energy: -626.285 where: short stacking energy: -245.488 Base-Backbone interact. energy: -1.251 local terms energy: -264.645762 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -74.340 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -840.763506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.763506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.763506 (E_RNA) where: Base-Base interactions energy: -579.278 where: short stacking energy: -247.602 Base-Backbone interact. energy: -1.171 local terms energy: -260.314448 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -73.373 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: 315 Temperature: 1.100000 Total energy: -800.188729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.188729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.188729 (E_RNA) where: Base-Base interactions energy: -555.007 where: short stacking energy: -243.749 Base-Backbone interact. energy: -0.627 local terms energy: -244.555275 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -70.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -742.316434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.316434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.316434 (E_RNA) where: Base-Base interactions energy: -495.740 where: short stacking energy: -213.041 Base-Backbone interact. energy: 0.295 local terms energy: -246.871188 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -66.148 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -580.836121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836121 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -157.230 Base-Backbone interact. energy: -2.063 local terms energy: -209.479117 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -41.937 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -468.425700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.425700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.425700 (E_RNA) where: Base-Base interactions energy: -263.560 where: short stacking energy: -136.204 Base-Backbone interact. energy: -1.164 local terms energy: -203.702111 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -466.579124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.579124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.579124 (E_RNA) where: Base-Base interactions energy: -297.934 where: short stacking energy: -122.599 Base-Backbone interact. energy: -1.727 local terms energy: -166.918074 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -8.740 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: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -532.219409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.219409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.219409 (E_RNA) where: Base-Base interactions energy: -362.615 where: short stacking energy: -164.904 Base-Backbone interact. energy: 1.624 local terms energy: -171.228062 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -934.478081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.478081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.478081 (E_RNA) where: Base-Base interactions energy: -644.419 where: short stacking energy: -273.903 Base-Backbone interact. energy: -2.210 local terms energy: -287.849110 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -75.400 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: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -941.576863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.576863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.576863 (E_RNA) where: Base-Base interactions energy: -665.812 where: short stacking energy: -254.167 Base-Backbone interact. energy: 0.830 local terms energy: -276.595112 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -900.357423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.357423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.357423 (E_RNA) where: Base-Base interactions energy: -633.031 where: short stacking energy: -257.745 Base-Backbone interact. energy: -1.037 local terms energy: -266.289725 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -78.055 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -840.470615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.470615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.470615 (E_RNA) where: Base-Base interactions energy: -567.065 where: short stacking energy: -239.106 Base-Backbone interact. energy: -1.460 local terms energy: -271.946251 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -71.884 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -805.161582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.161582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.161582 (E_RNA) where: Base-Base interactions energy: -553.448 where: short stacking energy: -229.232 Base-Backbone interact. energy: -0.547 local terms energy: -251.166180 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -72.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -779.507018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.507018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.507018 (E_RNA) where: Base-Base interactions energy: -516.474 where: short stacking energy: -225.007 Base-Backbone interact. energy: -0.131 local terms energy: -262.902603 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -74.578 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: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -588.289615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.289615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289615 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.320 local terms energy: -198.610349 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -35.579 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -485.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.159621 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -122.095 Base-Backbone interact. energy: 0.496 local terms energy: -190.435115 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -22.342 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -540.753236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.753236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753236 (E_RNA) where: Base-Base interactions energy: -362.282 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.230 local terms energy: -178.241390 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -31.566 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -443.390235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.390235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.390235 (E_RNA) where: Base-Base interactions energy: -276.991 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.723 local terms energy: -165.676704 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -916.035894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.035894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.035894 (E_RNA) where: Base-Base interactions energy: -641.348 where: short stacking energy: -267.395 Base-Backbone interact. energy: 0.856 local terms energy: -275.544601 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -915.566199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.566199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.566199 (E_RNA) where: Base-Base interactions energy: -630.767 where: short stacking energy: -253.992 Base-Backbone interact. energy: -1.893 local terms energy: -282.906070 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -83.026 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -902.573462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.573462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.573462 (E_RNA) where: Base-Base interactions energy: -640.388 where: short stacking energy: -270.780 Base-Backbone interact. energy: -2.345 local terms energy: -259.839598 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -79.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -831.935174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.935174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.935174 (E_RNA) where: Base-Base interactions energy: -565.964 where: short stacking energy: -239.372 Base-Backbone interact. energy: 1.266 local terms energy: -267.237040 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -72.456 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -791.029429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.029429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.029429 (E_RNA) where: Base-Base interactions energy: -535.896 where: short stacking energy: -230.957 Base-Backbone interact. energy: 1.746 local terms energy: -256.879085 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -76.006 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -763.633289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.633289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.633289 (E_RNA) where: Base-Base interactions energy: -520.733 where: short stacking energy: -208.349 Base-Backbone interact. energy: -0.561 local terms energy: -242.339242 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -68.629 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: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -568.925802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.925802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.925802 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -165.609 Base-Backbone interact. energy: -1.116 local terms energy: -206.024433 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -34.232 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -596.576474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.576474 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.573 local terms energy: -213.612068 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -40.162 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -472.510238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.510238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.510238 (E_RNA) where: Base-Base interactions energy: -301.507 where: short stacking energy: -135.380 Base-Backbone interact. energy: 3.382 local terms energy: -174.385809 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -418.494092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.494092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.494092 (E_RNA) where: Base-Base interactions energy: -255.043 where: short stacking energy: -109.582 Base-Backbone interact. energy: 0.068 local terms energy: -163.519120 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -949.290625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.290625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.290625 (E_RNA) where: Base-Base interactions energy: -654.815 where: short stacking energy: -264.426 Base-Backbone interact. energy: -2.014 local terms energy: -292.462052 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -84.406 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -909.274377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.274377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.274377 (E_RNA) where: Base-Base interactions energy: -639.705 where: short stacking energy: -252.665 Base-Backbone interact. energy: -0.132 local terms energy: -269.436806 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -74.912 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -879.577624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.577624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.577624 (E_RNA) where: Base-Base interactions energy: -611.802 where: short stacking energy: -252.207 Base-Backbone interact. energy: -0.901 local terms energy: -266.874512 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -69.781 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -836.938079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.938079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.938079 (E_RNA) where: Base-Base interactions energy: -578.147 where: short stacking energy: -231.325 Base-Backbone interact. energy: 0.231 local terms energy: -259.021489 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -77.705 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -815.606584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.606584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.606584 (E_RNA) where: Base-Base interactions energy: -542.875 where: short stacking energy: -248.935 Base-Backbone interact. energy: -0.666 local terms energy: -272.066536 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -770.487228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.487228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.487228 (E_RNA) where: Base-Base interactions energy: -538.090 where: short stacking energy: -214.328 Base-Backbone interact. energy: -0.432 local terms energy: -231.966135 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -58.447 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -666.156642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.156642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.156642 (E_RNA) where: Base-Base interactions energy: -449.544 where: short stacking energy: -186.177 Base-Backbone interact. energy: -0.714 local terms energy: -215.898844 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -552.514653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.514653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514653 (E_RNA) where: Base-Base interactions energy: -361.669 where: short stacking energy: -152.296 Base-Backbone interact. energy: 0.729 local terms energy: -191.574979 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -31.505 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -446.101212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.101212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.101212 (E_RNA) where: Base-Base interactions energy: -255.189 where: short stacking energy: -112.185 Base-Backbone interact. energy: -1.344 local terms energy: -189.568108 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -13.888 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -398.001830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.001830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.001830 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -100.945 Base-Backbone interact. energy: 0.865 local terms energy: -155.096795 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -7.187 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -954.704364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.704364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.704364 (E_RNA) where: Base-Base interactions energy: -657.340 where: short stacking energy: -267.195 Base-Backbone interact. energy: -1.855 local terms energy: -295.509990 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -898.479070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.479070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.479070 (E_RNA) where: Base-Base interactions energy: -629.779 where: short stacking energy: -269.951 Base-Backbone interact. energy: -0.677 local terms energy: -268.023347 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -79.553 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -887.111140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.111140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.111140 (E_RNA) where: Base-Base interactions energy: -613.251 where: short stacking energy: -244.672 Base-Backbone interact. energy: -0.099 local terms energy: -273.761450 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -74.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -819.104614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.104614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.104614 (E_RNA) where: Base-Base interactions energy: -558.893 where: short stacking energy: -250.059 Base-Backbone interact. energy: -0.017 local terms energy: -260.194271 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -73.337 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -816.328430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.328430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.328430 (E_RNA) where: Base-Base interactions energy: -547.081 where: short stacking energy: -226.290 Base-Backbone interact. energy: -1.238 local terms energy: -268.009578 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -79.650 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -754.042794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.042794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.042794 (E_RNA) where: Base-Base interactions energy: -518.948 where: short stacking energy: -215.069 Base-Backbone interact. energy: -0.274 local terms energy: -234.820397 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -63.321 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -737.735326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.735326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.735326 (E_RNA) where: Base-Base interactions energy: -502.207 where: short stacking energy: -206.908 Base-Backbone interact. energy: -0.639 local terms energy: -234.890067 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -63.878 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -542.031092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.031092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.031092 (E_RNA) where: Base-Base interactions energy: -350.142 where: short stacking energy: -147.558 Base-Backbone interact. energy: 0.294 local terms energy: -192.183571 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -29.007 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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -441.198291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.198291 (E_RNA) where: Base-Base interactions energy: -260.181 where: short stacking energy: -115.886 Base-Backbone interact. energy: -0.255 local terms energy: -180.762275 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -400.523167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.523167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.523167 (E_RNA) where: Base-Base interactions energy: -229.042 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.254 local terms energy: -171.226665 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -962.322489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.322489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.322489 (E_RNA) where: Base-Base interactions energy: -659.981 where: short stacking energy: -280.402 Base-Backbone interact. energy: -2.187 local terms energy: -300.154093 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -92.471 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: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -884.435229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.435229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.435229 (E_RNA) where: Base-Base interactions energy: -603.657 where: short stacking energy: -265.205 Base-Backbone interact. energy: -1.574 local terms energy: -279.204590 where: bonds (distance) C4'-P energy: -60.429 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -894.848664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.848664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.848664 (E_RNA) where: Base-Base interactions energy: -630.025 where: short stacking energy: -264.016 Base-Backbone interact. energy: 0.699 local terms energy: -265.521946 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -76.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -821.921170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.921170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.921170 (E_RNA) where: Base-Base interactions energy: -555.810 where: short stacking energy: -225.292 Base-Backbone interact. energy: 0.463 local terms energy: -266.574434 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -79.806 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -796.081897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.081897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.081897 (E_RNA) where: Base-Base interactions energy: -534.604 where: short stacking energy: -236.386 Base-Backbone interact. energy: -0.294 local terms energy: -261.183564 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -738.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.650781 (E_RNA) where: Base-Base interactions energy: -492.485 where: short stacking energy: -199.950 Base-Backbone interact. energy: -0.174 local terms energy: -245.992006 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -55.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -776.880055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.880055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.880055 (E_RNA) where: Base-Base interactions energy: -529.339 where: short stacking energy: -217.798 Base-Backbone interact. energy: 1.043 local terms energy: -248.583906 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -566.758463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.758463 (E_RNA) where: Base-Base interactions energy: -360.560 where: short stacking energy: -164.902 Base-Backbone interact. energy: 4.235 local terms energy: -210.433086 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -474.059701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.059701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.059701 (E_RNA) where: Base-Base interactions energy: -298.663 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.275 local terms energy: -175.120966 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -17.857 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -423.834455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.834455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.834455 (E_RNA) where: Base-Base interactions energy: -238.707 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.824 local terms energy: -184.302831 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -929.386645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.386645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.386645 (E_RNA) where: Base-Base interactions energy: -644.250 where: short stacking energy: -261.853 Base-Backbone interact. energy: 0.165 local terms energy: -285.302019 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -86.368 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -908.438863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.438863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.438863 (E_RNA) where: Base-Base interactions energy: -611.711 where: short stacking energy: -254.126 Base-Backbone interact. energy: -0.800 local terms energy: -295.927839 where: bonds (distance) C4'-P energy: -54.346 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -81.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -880.539553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.539553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.539553 (E_RNA) where: Base-Base interactions energy: -615.499 where: short stacking energy: -266.160 Base-Backbone interact. energy: 1.809 local terms energy: -266.849089 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -79.420 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -851.469325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.469325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.469325 (E_RNA) where: Base-Base interactions energy: -584.561 where: short stacking energy: -262.259 Base-Backbone interact. energy: -0.317 local terms energy: -266.591051 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -787.988079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.988079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.988079 (E_RNA) where: Base-Base interactions energy: -540.568 where: short stacking energy: -215.253 Base-Backbone interact. energy: 1.889 local terms energy: -249.309125 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -813.705471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.705471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.705471 (E_RNA) where: Base-Base interactions energy: -561.626 where: short stacking energy: -240.180 Base-Backbone interact. energy: 0.562 local terms energy: -252.641361 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -702.743278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.743278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.743278 (E_RNA) where: Base-Base interactions energy: -476.663 where: short stacking energy: -196.678 Base-Backbone interact. energy: -0.348 local terms energy: -225.732326 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -57.008 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -537.229892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229892 (E_RNA) where: Base-Base interactions energy: -328.630 where: short stacking energy: -142.895 Base-Backbone interact. energy: 0.072 local terms energy: -208.671533 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -37.691 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -556.378654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.378654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.378654 (E_RNA) where: Base-Base interactions energy: -354.610 where: short stacking energy: -151.615 Base-Backbone interact. energy: -1.406 local terms energy: -200.362606 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -39.092 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -401.820129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.820129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.820129 (E_RNA) where: Base-Base interactions energy: -248.971 where: short stacking energy: -113.388 Base-Backbone interact. energy: -2.270 local terms energy: -150.579416 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -927.993978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.993978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.993978 (E_RNA) where: Base-Base interactions energy: -643.955 where: short stacking energy: -270.062 Base-Backbone interact. energy: 1.288 local terms energy: -285.326949 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -79.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -914.625646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.625646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.625646 (E_RNA) where: Base-Base interactions energy: -645.362 where: short stacking energy: -272.824 Base-Backbone interact. energy: -0.862 local terms energy: -268.402003 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -872.162296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.162296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.162296 (E_RNA) where: Base-Base interactions energy: -591.539 where: short stacking energy: -254.437 Base-Backbone interact. energy: -1.242 local terms energy: -279.381472 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -799.338076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.338076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.338076 (E_RNA) where: Base-Base interactions energy: -523.431 where: short stacking energy: -227.428 Base-Backbone interact. energy: -0.453 local terms energy: -275.454319 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -823.283438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.283438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.283438 (E_RNA) where: Base-Base interactions energy: -553.787 where: short stacking energy: -232.005 Base-Backbone interact. energy: 0.400 local terms energy: -269.896243 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -71.150 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -786.971643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.971643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.971643 (E_RNA) where: Base-Base interactions energy: -557.103 where: short stacking energy: -225.872 Base-Backbone interact. energy: -0.656 local terms energy: -229.213317 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -67.549 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: 322 Temperature: 1.200000 Total energy: -740.094732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.094732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.094732 (E_RNA) where: Base-Base interactions energy: -504.531 where: short stacking energy: -228.245 Base-Backbone interact. energy: -0.427 local terms energy: -235.136520 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -533.378348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.378348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378348 (E_RNA) where: Base-Base interactions energy: -344.256 where: short stacking energy: -154.121 Base-Backbone interact. energy: 0.638 local terms energy: -189.760819 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -597.850737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850737 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.736 local terms energy: -205.265718 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -47.339 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -395.090305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.090305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.090305 (E_RNA) where: Base-Base interactions energy: -226.564 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.548 local terms energy: -167.978879 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -19.801 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -933.002997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.002997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.002997 (E_RNA) where: Base-Base interactions energy: -649.632 where: short stacking energy: -279.429 Base-Backbone interact. energy: -2.356 local terms energy: -281.014226 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -77.494 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -915.405115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.405115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.405115 (E_RNA) where: Base-Base interactions energy: -645.651 where: short stacking energy: -259.321 Base-Backbone interact. energy: -1.466 local terms energy: -268.287809 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -79.407 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -868.766305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.766305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.766305 (E_RNA) where: Base-Base interactions energy: -589.271 where: short stacking energy: -243.361 Base-Backbone interact. energy: 2.069 local terms energy: -281.564589 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -824.916192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.916192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.916192 (E_RNA) where: Base-Base interactions energy: -559.120 where: short stacking energy: -239.531 Base-Backbone interact. energy: 1.034 local terms energy: -266.829758 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -73.853 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -782.969580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.969580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.969580 (E_RNA) where: Base-Base interactions energy: -528.771 where: short stacking energy: -215.992 Base-Backbone interact. energy: -0.025 local terms energy: -254.173749 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -810.247353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.247353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.247353 (E_RNA) where: Base-Base interactions energy: -558.723 where: short stacking energy: -235.747 Base-Backbone interact. energy: -0.615 local terms energy: -250.909872 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -68.288 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -635.575652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.575652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.575652 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.104 local terms energy: -225.989839 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -631.509891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.509891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.509891 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.458 local terms energy: -227.355039 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -41.978 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -503.516050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.516050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516050 (E_RNA) where: Base-Base interactions energy: -322.197 where: short stacking energy: -137.762 Base-Backbone interact. energy: -1.593 local terms energy: -179.726710 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -26.391 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -428.035887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.035887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.035887 (E_RNA) where: Base-Base interactions energy: -250.958 where: short stacking energy: -108.790 Base-Backbone interact. energy: 0.904 local terms energy: -177.981759 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -934.081074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.081074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.081074 (E_RNA) where: Base-Base interactions energy: -652.076 where: short stacking energy: -278.535 Base-Backbone interact. energy: -0.516 local terms energy: -281.489381 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -80.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -927.773007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.773007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.773007 (E_RNA) where: Base-Base interactions energy: -644.589 where: short stacking energy: -262.543 Base-Backbone interact. energy: -0.256 local terms energy: -282.928565 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -887.940302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.940302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.940302 (E_RNA) where: Base-Base interactions energy: -622.218 where: short stacking energy: -250.194 Base-Backbone interact. energy: -0.686 local terms energy: -265.036388 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -74.576 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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -833.932707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.932707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.932707 (E_RNA) where: Base-Base interactions energy: -560.239 where: short stacking energy: -237.673 Base-Backbone interact. energy: -0.073 local terms energy: -273.621346 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -75.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -777.169566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.169566 (E_RNA) where: Base-Base interactions energy: -533.784 where: short stacking energy: -230.982 Base-Backbone interact. energy: -0.221 local terms energy: -243.165108 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -69.327 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -776.045761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.045761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.045761 (E_RNA) where: Base-Base interactions energy: -517.405 where: short stacking energy: -218.389 Base-Backbone interact. energy: -1.062 local terms energy: -257.578731 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -78.239 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -694.950560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.950560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.950560 (E_RNA) where: Base-Base interactions energy: -466.708 where: short stacking energy: -183.161 Base-Backbone interact. energy: 0.088 local terms energy: -228.330768 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -633.754230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.754230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.754230 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -166.833 Base-Backbone interact. energy: -1.123 local terms energy: -209.690176 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -480.604842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.604842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.604842 (E_RNA) where: Base-Base interactions energy: -278.542 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.348 local terms energy: -201.714852 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -388.371034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.371034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.371034 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -107.097 Base-Backbone interact. energy: 1.548 local terms energy: -158.555435 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -27.759 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -947.927173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.927173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.927173 (E_RNA) where: Base-Base interactions energy: -657.304 where: short stacking energy: -266.007 Base-Backbone interact. energy: -0.155 local terms energy: -290.468832 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -85.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -922.533211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.533211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.533211 (E_RNA) where: Base-Base interactions energy: -655.370 where: short stacking energy: -275.319 Base-Backbone interact. energy: -2.571 local terms energy: -264.591768 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -885.327787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.327787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.327787 (E_RNA) where: Base-Base interactions energy: -615.971 where: short stacking energy: -259.702 Base-Backbone interact. energy: -1.508 local terms energy: -267.848597 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -82.259 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: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -827.208108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.208108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.208108 (E_RNA) where: Base-Base interactions energy: -567.930 where: short stacking energy: -247.596 Base-Backbone interact. energy: -0.727 local terms energy: -258.550939 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -79.621 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -815.708420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.708420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.708420 (E_RNA) where: Base-Base interactions energy: -567.786 where: short stacking energy: -228.176 Base-Backbone interact. energy: -1.206 local terms energy: -246.716154 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -794.293947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.293947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.293947 (E_RNA) where: Base-Base interactions energy: -547.973 where: short stacking energy: -214.639 Base-Backbone interact. energy: -0.996 local terms energy: -245.325512 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -765.725859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.725859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.725859 (E_RNA) where: Base-Base interactions energy: -515.196 where: short stacking energy: -216.201 Base-Backbone interact. energy: -3.034 local terms energy: -247.495266 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -653.894828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.894828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.894828 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.828 local terms energy: -220.125302 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -48.907 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -475.260397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.260397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.260397 (E_RNA) where: Base-Base interactions energy: -311.301 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.633 local terms energy: -163.326314 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -19.234 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -441.166243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.166243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.166243 (E_RNA) where: Base-Base interactions energy: -258.836 where: short stacking energy: -124.873 Base-Backbone interact. energy: 0.654 local terms energy: -182.984269 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -29.265 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: 326 Temperature: 0.900000 Total energy: -935.667282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.667282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.667282 (E_RNA) where: Base-Base interactions energy: -650.098 where: short stacking energy: -263.733 Base-Backbone interact. energy: -1.231 local terms energy: -284.337782 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -85.494 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -920.876196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.876196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.876196 (E_RNA) where: Base-Base interactions energy: -639.590 where: short stacking energy: -272.956 Base-Backbone interact. energy: 0.114 local terms energy: -281.400814 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -84.889 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -883.493478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.493478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.493478 (E_RNA) where: Base-Base interactions energy: -604.051 where: short stacking energy: -243.754 Base-Backbone interact. energy: -0.156 local terms energy: -279.286644 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -77.354 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -805.549811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.549811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.549811 (E_RNA) where: Base-Base interactions energy: -549.779 where: short stacking energy: -237.855 Base-Backbone interact. energy: -0.520 local terms energy: -255.251481 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -796.380492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.380492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.380492 (E_RNA) where: Base-Base interactions energy: -535.801 where: short stacking energy: -212.683 Base-Backbone interact. energy: -0.228 local terms energy: -260.351831 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -777.116587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.116587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.116587 (E_RNA) where: Base-Base interactions energy: -544.253 where: short stacking energy: -219.036 Base-Backbone interact. energy: 3.235 local terms energy: -236.098519 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -741.574714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.574714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.574714 (E_RNA) where: Base-Base interactions energy: -497.131 where: short stacking energy: -206.778 Base-Backbone interact. energy: -0.440 local terms energy: -244.003218 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -644.400289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.400289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.400289 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -181.073 Base-Backbone interact. energy: 0.506 local terms energy: -219.247237 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -432.878800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.878800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.878800 (E_RNA) where: Base-Base interactions energy: -243.697 where: short stacking energy: -134.350 Base-Backbone interact. energy: -1.121 local terms energy: -188.060118 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -34.801 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: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -436.017633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.017633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.017633 (E_RNA) where: Base-Base interactions energy: -263.186 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.768 local terms energy: -172.062891 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -20.729 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: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -940.367392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.367392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.367392 (E_RNA) where: Base-Base interactions energy: -661.645 where: short stacking energy: -264.268 Base-Backbone interact. energy: -0.952 local terms energy: -277.770911 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -927.367656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.367656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.367656 (E_RNA) where: Base-Base interactions energy: -641.632 where: short stacking energy: -262.737 Base-Backbone interact. energy: -0.850 local terms energy: -284.885125 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -80.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -894.353852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.353852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.353852 (E_RNA) where: Base-Base interactions energy: -608.204 where: short stacking energy: -255.942 Base-Backbone interact. energy: -0.483 local terms energy: -285.667258 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -829.967391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.967391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.967391 (E_RNA) where: Base-Base interactions energy: -568.127 where: short stacking energy: -242.565 Base-Backbone interact. energy: -0.927 local terms energy: -260.914378 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -63.445 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -804.695631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.695631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.695631 (E_RNA) where: Base-Base interactions energy: -543.823 where: short stacking energy: -238.458 Base-Backbone interact. energy: -0.678 local terms energy: -260.194031 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -779.635562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.635562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.635562 (E_RNA) where: Base-Base interactions energy: -523.192 where: short stacking energy: -232.904 Base-Backbone interact. energy: -0.143 local terms energy: -256.300588 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -707.378363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.378363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.378363 (E_RNA) where: Base-Base interactions energy: -486.682 where: short stacking energy: -198.335 Base-Backbone interact. energy: -2.177 local terms energy: -218.520061 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -55.343 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: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -622.573258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.573258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.573258 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -179.603 Base-Backbone interact. energy: -0.826 local terms energy: -200.271648 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.855 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -424.191967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.191967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.191967 (E_RNA) where: Base-Base interactions energy: -258.072 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.479 local terms energy: -165.641366 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -394.031630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.031630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.031630 (E_RNA) where: Base-Base interactions energy: -229.019 where: short stacking energy: -109.535 Base-Backbone interact. energy: 2.980 local terms energy: -167.992737 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -26.116 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -947.259796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.259796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.259796 (E_RNA) where: Base-Base interactions energy: -657.419 where: short stacking energy: -273.105 Base-Backbone interact. energy: -0.703 local terms energy: -289.137925 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -79.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -944.292821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.292821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.292821 (E_RNA) where: Base-Base interactions energy: -652.701 where: short stacking energy: -275.693 Base-Backbone interact. energy: -1.365 local terms energy: -290.226962 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -90.465 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -870.370073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.370073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.370073 (E_RNA) where: Base-Base interactions energy: -597.595 where: short stacking energy: -246.995 Base-Backbone interact. energy: -0.006 local terms energy: -272.769345 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -76.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -819.601642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.601642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.601642 (E_RNA) where: Base-Base interactions energy: -568.932 where: short stacking energy: -248.209 Base-Backbone interact. energy: -0.334 local terms energy: -250.335313 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -73.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -800.111345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.111345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.111345 (E_RNA) where: Base-Base interactions energy: -542.047 where: short stacking energy: -234.465 Base-Backbone interact. energy: -0.933 local terms energy: -257.130876 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -73.599 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: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -791.340886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.340886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.340886 (E_RNA) where: Base-Base interactions energy: -531.748 where: short stacking energy: -213.076 Base-Backbone interact. energy: -0.645 local terms energy: -258.947555 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -70.671 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -750.701221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.701221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.701221 (E_RNA) where: Base-Base interactions energy: -506.324 where: short stacking energy: -218.238 Base-Backbone interact. energy: 1.110 local terms energy: -245.486792 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -69.355 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -646.088436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.088436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.088436 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -183.777 Base-Backbone interact. energy: -1.014 local terms energy: -222.089580 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -52.560 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -432.256894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.256894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.256894 (E_RNA) where: Base-Base interactions energy: -255.858 where: short stacking energy: -112.851 Base-Backbone interact. energy: 0.010 local terms energy: -176.408913 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -14.790 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -369.237671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.237671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.237671 (E_RNA) where: Base-Base interactions energy: -222.830 where: short stacking energy: -105.532 Base-Backbone interact. energy: 0.348 local terms energy: -146.756105 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -7.837 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: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -940.487730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.487730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.487730 (E_RNA) where: Base-Base interactions energy: -641.835 where: short stacking energy: -260.446 Base-Backbone interact. energy: 0.078 local terms energy: -298.730582 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -81.229 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: 329 Temperature: 0.950000 Total energy: -944.073307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.073307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.073307 (E_RNA) where: Base-Base interactions energy: -653.614 where: short stacking energy: -266.644 Base-Backbone interact. energy: -3.002 local terms energy: -287.457342 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -82.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -882.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.841334 (E_RNA) where: Base-Base interactions energy: -598.664 where: short stacking energy: -256.599 Base-Backbone interact. energy: -0.720 local terms energy: -283.458039 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -76.211 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -817.983121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.983121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.983121 (E_RNA) where: Base-Base interactions energy: -545.585 where: short stacking energy: -237.295 Base-Backbone interact. energy: -0.229 local terms energy: -272.169296 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -77.812 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -790.270199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.270199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.270199 (E_RNA) where: Base-Base interactions energy: -544.701 where: short stacking energy: -238.274 Base-Backbone interact. energy: 0.392 local terms energy: -245.961221 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -782.459086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.459086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.459086 (E_RNA) where: Base-Base interactions energy: -523.065 where: short stacking energy: -215.981 Base-Backbone interact. energy: -1.767 local terms energy: -257.627476 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -70.554 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: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -795.706081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.706081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.706081 (E_RNA) where: Base-Base interactions energy: -528.329 where: short stacking energy: -197.349 Base-Backbone interact. energy: -0.697 local terms energy: -266.679485 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -644.747895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.747895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.747895 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -183.892 Base-Backbone interact. energy: -2.140 local terms energy: -206.964256 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -436.877610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.877610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.877610 (E_RNA) where: Base-Base interactions energy: -283.314 where: short stacking energy: -130.565 Base-Backbone interact. energy: -1.504 local terms energy: -152.058950 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -20.379 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -354.102753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.102753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.102753 (E_RNA) where: Base-Base interactions energy: -209.210 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.228 local terms energy: -144.664151 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -941.483878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.483878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.483878 (E_RNA) where: Base-Base interactions energy: -640.764 where: short stacking energy: -262.463 Base-Backbone interact. energy: -0.677 local terms energy: -300.042415 where: bonds (distance) C4'-P energy: -58.901 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -910.936842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.936842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.936842 (E_RNA) where: Base-Base interactions energy: -642.365 where: short stacking energy: -251.239 Base-Backbone interact. energy: -0.816 local terms energy: -267.755937 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -71.903 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -877.506784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.506784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.506784 (E_RNA) where: Base-Base interactions energy: -598.972 where: short stacking energy: -256.563 Base-Backbone interact. energy: -0.654 local terms energy: -277.880957 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -77.786 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -829.265692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.265692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.265692 (E_RNA) where: Base-Base interactions energy: -557.047 where: short stacking energy: -232.939 Base-Backbone interact. energy: -0.468 local terms energy: -271.749947 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -83.280 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -792.716089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.716089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.716089 (E_RNA) where: Base-Base interactions energy: -551.737 where: short stacking energy: -233.037 Base-Backbone interact. energy: -0.387 local terms energy: -240.591699 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -70.486 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: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -782.799788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.799788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.799788 (E_RNA) where: Base-Base interactions energy: -533.908 where: short stacking energy: -227.907 Base-Backbone interact. energy: -0.218 local terms energy: -248.673008 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -72.875 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -762.164421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.164421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.164421 (E_RNA) where: Base-Base interactions energy: -504.116 where: short stacking energy: -206.017 Base-Backbone interact. energy: -1.411 local terms energy: -256.637893 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -61.538 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -661.748507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.748507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.748507 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -195.700 Base-Backbone interact. energy: -0.477 local terms energy: -226.852992 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -54.146 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: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -369.701890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.701890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.701890 (E_RNA) where: Base-Base interactions energy: -222.001 where: short stacking energy: -93.760 Base-Backbone interact. energy: 0.345 local terms energy: -148.045018 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -11.204 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -415.035559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.035559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.035559 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.984 local terms energy: -175.628630 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -15.635 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: 331 Temperature: 0.900000 Total energy: -943.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.888504 (E_RNA) where: Base-Base interactions energy: -654.668 where: short stacking energy: -269.789 Base-Backbone interact. energy: -1.344 local terms energy: -287.876099 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -84.976 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: 331 Temperature: 0.950000 Total energy: -917.164462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.164462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.164462 (E_RNA) where: Base-Base interactions energy: -635.983 where: short stacking energy: -263.877 Base-Backbone interact. energy: -0.671 local terms energy: -280.509847 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -83.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -888.000718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.000718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.000718 (E_RNA) where: Base-Base interactions energy: -629.042 where: short stacking energy: -252.414 Base-Backbone interact. energy: -0.734 local terms energy: -258.225185 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -77.033 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -836.845402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.845402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.845402 (E_RNA) where: Base-Base interactions energy: -575.182 where: short stacking energy: -235.282 Base-Backbone interact. energy: -0.715 local terms energy: -260.948623 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -70.805 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -803.433590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.433590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.433590 (E_RNA) where: Base-Base interactions energy: -552.176 where: short stacking energy: -236.050 Base-Backbone interact. energy: 0.095 local terms energy: -251.352259 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -769.651239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.651239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.651239 (E_RNA) where: Base-Base interactions energy: -520.068 where: short stacking energy: -232.597 Base-Backbone interact. energy: -0.840 local terms energy: -248.743207 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -67.722 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -736.813705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.813705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.813705 (E_RNA) where: Base-Base interactions energy: -494.258 where: short stacking energy: -188.388 Base-Backbone interact. energy: -1.284 local terms energy: -241.272567 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -60.302 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: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -655.218994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.218994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.218994 (E_RNA) where: Base-Base interactions energy: -445.874 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.365 local terms energy: -208.980032 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -370.578058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.578058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.578058 (E_RNA) where: Base-Base interactions energy: -198.413 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.613 local terms energy: -171.551802 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -14.142 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -401.591002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.591002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.591002 (E_RNA) where: Base-Base interactions energy: -242.064 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.170 local terms energy: -159.356361 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -952.251051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.251051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.251051 (E_RNA) where: Base-Base interactions energy: -661.380 where: short stacking energy: -275.206 Base-Backbone interact. energy: -0.850 local terms energy: -290.021425 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -922.482798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.482798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.482798 (E_RNA) where: Base-Base interactions energy: -655.939 where: short stacking energy: -253.641 Base-Backbone interact. energy: 1.343 local terms energy: -267.887357 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -85.228 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -884.870086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.870086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.870086 (E_RNA) where: Base-Base interactions energy: -607.657 where: short stacking energy: -259.518 Base-Backbone interact. energy: -0.458 local terms energy: -276.755007 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -823.787834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.787834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.787834 (E_RNA) where: Base-Base interactions energy: -563.358 where: short stacking energy: -236.638 Base-Backbone interact. energy: -1.207 local terms energy: -259.223086 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -778.498439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.498439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.498439 (E_RNA) where: Base-Base interactions energy: -532.261 where: short stacking energy: -230.739 Base-Backbone interact. energy: 0.363 local terms energy: -246.599896 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -778.997347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.997347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.997347 (E_RNA) where: Base-Base interactions energy: -536.574 where: short stacking energy: -228.981 Base-Backbone interact. energy: -0.259 local terms energy: -242.164026 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -75.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -754.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.435451 (E_RNA) where: Base-Base interactions energy: -508.569 where: short stacking energy: -222.401 Base-Backbone interact. energy: -0.843 local terms energy: -245.024319 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -69.932 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -629.880040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.880040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.880040 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -185.551 Base-Backbone interact. energy: -0.417 local terms energy: -216.234257 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -59.928 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: 332 Temperature: 1.300000 Total energy: -428.809098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.809098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.809098 (E_RNA) where: Base-Base interactions energy: -236.792 where: short stacking energy: -116.456 Base-Backbone interact. energy: 0.853 local terms energy: -192.869924 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -355.946231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.946231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.946231 (E_RNA) where: Base-Base interactions energy: -199.187 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.773 local terms energy: -155.985940 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -9.029 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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -953.838004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.838004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.838004 (E_RNA) where: Base-Base interactions energy: -669.506 where: short stacking energy: -267.790 Base-Backbone interact. energy: -0.109 local terms energy: -284.222669 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -77.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -932.261673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.261673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.261673 (E_RNA) where: Base-Base interactions energy: -656.613 where: short stacking energy: -281.415 Base-Backbone interact. energy: 0.549 local terms energy: -276.197685 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -87.562 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -900.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.481731 (E_RNA) where: Base-Base interactions energy: -616.026 where: short stacking energy: -248.270 Base-Backbone interact. energy: 1.154 local terms energy: -285.609414 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -76.267 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -819.706638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.706638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.706638 (E_RNA) where: Base-Base interactions energy: -558.899 where: short stacking energy: -234.622 Base-Backbone interact. energy: -1.292 local terms energy: -259.515155 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -73.899 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -809.099489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.099489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.099489 (E_RNA) where: Base-Base interactions energy: -562.854 where: short stacking energy: -244.673 Base-Backbone interact. energy: -1.092 local terms energy: -245.153224 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -784.780654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.780654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.780654 (E_RNA) where: Base-Base interactions energy: -544.423 where: short stacking energy: -228.006 Base-Backbone interact. energy: 0.003 local terms energy: -240.360593 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -67.488 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -749.910307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.910307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.910307 (E_RNA) where: Base-Base interactions energy: -524.387 where: short stacking energy: -224.572 Base-Backbone interact. energy: -0.194 local terms energy: -225.329405 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -593.316671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316671 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.587 local terms energy: -217.324798 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -40.961 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -412.850594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.850594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.850594 (E_RNA) where: Base-Base interactions energy: -241.724 where: short stacking energy: -131.114 Base-Backbone interact. energy: -0.666 local terms energy: -170.460535 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -24.092 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -353.784988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.784988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.784988 (E_RNA) where: Base-Base interactions energy: -212.659 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.937 local terms energy: -140.188840 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -930.171568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.171568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.171568 (E_RNA) where: Base-Base interactions energy: -665.380 where: short stacking energy: -265.028 Base-Backbone interact. energy: -0.242 local terms energy: -264.549870 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -78.901 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -934.371035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.371035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.371035 (E_RNA) where: Base-Base interactions energy: -638.970 where: short stacking energy: -264.956 Base-Backbone interact. energy: -1.237 local terms energy: -294.164132 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -85.507 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -925.239993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.239993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.239993 (E_RNA) where: Base-Base interactions energy: -651.933 where: short stacking energy: -280.878 Base-Backbone interact. energy: 3.444 local terms energy: -276.751129 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -83.403 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -830.550944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.550944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.550944 (E_RNA) where: Base-Base interactions energy: -565.664 where: short stacking energy: -251.990 Base-Backbone interact. energy: -0.694 local terms energy: -264.193027 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -74.175 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -814.022864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.022864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.022864 (E_RNA) where: Base-Base interactions energy: -558.155 where: short stacking energy: -228.764 Base-Backbone interact. energy: 0.676 local terms energy: -256.544494 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -70.690 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: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -765.195563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.195563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.195563 (E_RNA) where: Base-Base interactions energy: -513.901 where: short stacking energy: -224.832 Base-Backbone interact. energy: -0.936 local terms energy: -250.357914 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -796.530881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.530881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.530881 (E_RNA) where: Base-Base interactions energy: -533.454 where: short stacking energy: -226.449 Base-Backbone interact. energy: 0.432 local terms energy: -263.508434 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -70.950 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -572.873206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873206 (E_RNA) where: Base-Base interactions energy: -381.621 where: short stacking energy: -164.332 Base-Backbone interact. energy: -1.246 local terms energy: -190.006380 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -42.851 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -425.861757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.861757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.861757 (E_RNA) where: Base-Base interactions energy: -235.860 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.463 local terms energy: -189.538158 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -26.462 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -339.521404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.521404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.521404 (E_RNA) where: Base-Base interactions energy: -184.319 where: short stacking energy: -91.235 Base-Backbone interact. energy: -0.758 local terms energy: -154.444387 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -23.591 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -938.572711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.572711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.572711 (E_RNA) where: Base-Base interactions energy: -662.027 where: short stacking energy: -265.385 Base-Backbone interact. energy: -1.072 local terms energy: -275.473586 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -929.670285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.670285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.670285 (E_RNA) where: Base-Base interactions energy: -646.053 where: short stacking energy: -273.942 Base-Backbone interact. energy: 0.253 local terms energy: -283.870367 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -82.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -898.013553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.013553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.013553 (E_RNA) where: Base-Base interactions energy: -627.517 where: short stacking energy: -259.413 Base-Backbone interact. energy: 1.476 local terms energy: -271.973389 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -84.671 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -805.664338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.664338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.664338 (E_RNA) where: Base-Base interactions energy: -554.800 where: short stacking energy: -243.848 Base-Backbone interact. energy: -0.966 local terms energy: -249.897690 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -74.797 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -823.743990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.743990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.743990 (E_RNA) where: Base-Base interactions energy: -556.614 where: short stacking energy: -236.422 Base-Backbone interact. energy: 0.701 local terms energy: -267.830590 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -77.688 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -749.899865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.899865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.899865 (E_RNA) where: Base-Base interactions energy: -503.277 where: short stacking energy: -215.831 Base-Backbone interact. energy: -0.386 local terms energy: -246.236530 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -67.958 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: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -767.283287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.283287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.283287 (E_RNA) where: Base-Base interactions energy: -526.246 where: short stacking energy: -222.821 Base-Backbone interact. energy: -0.462 local terms energy: -240.576189 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -572.564747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.564747 (E_RNA) where: Base-Base interactions energy: -359.584 where: short stacking energy: -146.727 Base-Backbone interact. energy: -1.652 local terms energy: -211.329221 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -433.899442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.899442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899442 (E_RNA) where: Base-Base interactions energy: -258.453 where: short stacking energy: -121.458 Base-Backbone interact. energy: 1.009 local terms energy: -176.456288 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -362.019660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.019660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.019660 (E_RNA) where: Base-Base interactions energy: -195.147 where: short stacking energy: -105.247 Base-Backbone interact. energy: 0.603 local terms energy: -167.475683 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -30.844 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: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -955.179852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.179852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.179852 (E_RNA) where: Base-Base interactions energy: -662.490 where: short stacking energy: -265.184 Base-Backbone interact. energy: 0.133 local terms energy: -292.823503 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -921.618338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.618338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.618338 (E_RNA) where: Base-Base interactions energy: -638.857 where: short stacking energy: -270.086 Base-Backbone interact. energy: -1.451 local terms energy: -281.310432 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -79.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -854.381024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.381024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.381024 (E_RNA) where: Base-Base interactions energy: -573.332 where: short stacking energy: -252.129 Base-Backbone interact. energy: -0.630 local terms energy: -280.419473 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -880.761741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.761741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.761741 (E_RNA) where: Base-Base interactions energy: -622.114 where: short stacking energy: -248.222 Base-Backbone interact. energy: 0.542 local terms energy: -259.189417 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -75.377 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -756.488132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.488132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.488132 (E_RNA) where: Base-Base interactions energy: -513.548 where: short stacking energy: -222.389 Base-Backbone interact. energy: -1.878 local terms energy: -241.062641 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -58.820 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -800.162881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.162881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.162881 (E_RNA) where: Base-Base interactions energy: -540.759 where: short stacking energy: -235.549 Base-Backbone interact. energy: -0.144 local terms energy: -259.260050 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -84.247 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -776.202417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.202417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.202417 (E_RNA) where: Base-Base interactions energy: -538.571 where: short stacking energy: -205.230 Base-Backbone interact. energy: -0.352 local terms energy: -237.279891 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -72.707 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: 336 Temperature: 1.250000 Total energy: -575.817229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817229 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -150.392 Base-Backbone interact. energy: 2.158 local terms energy: -215.646271 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -43.067 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -433.579097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.579097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.579097 (E_RNA) where: Base-Base interactions energy: -257.322 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.987 local terms energy: -175.270180 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -310.719818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.719818 (E_RNA) where: Base-Base interactions energy: -171.688 where: short stacking energy: -81.264 Base-Backbone interact. energy: -2.211 local terms energy: -136.821135 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: 11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -952.239824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.239824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.239824 (E_RNA) where: Base-Base interactions energy: -656.896 where: short stacking energy: -262.700 Base-Backbone interact. energy: -1.236 local terms energy: -294.108060 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -85.354 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -929.864081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.864081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.864081 (E_RNA) where: Base-Base interactions energy: -646.779 where: short stacking energy: -267.102 Base-Backbone interact. energy: -1.324 local terms energy: -281.761292 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -824.244054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.244054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.244054 (E_RNA) where: Base-Base interactions energy: -563.280 where: short stacking energy: -242.497 Base-Backbone interact. energy: -0.899 local terms energy: -260.065307 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -74.725 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -879.063202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.063202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.063202 (E_RNA) where: Base-Base interactions energy: -603.941 where: short stacking energy: -243.405 Base-Backbone interact. energy: -0.728 local terms energy: -274.394307 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -74.975 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -753.908461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.908461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.908461 (E_RNA) where: Base-Base interactions energy: -521.463 where: short stacking energy: -206.888 Base-Backbone interact. energy: -0.988 local terms energy: -231.457798 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -63.931 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -787.940430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.940430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.940430 (E_RNA) where: Base-Base interactions energy: -524.422 where: short stacking energy: -222.920 Base-Backbone interact. energy: 1.856 local terms energy: -265.375236 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -69.633 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: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -693.930551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.930551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.930551 (E_RNA) where: Base-Base interactions energy: -475.980 where: short stacking energy: -190.034 Base-Backbone interact. energy: -0.513 local terms energy: -217.437337 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -610.797929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.797929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.797929 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.317 local terms energy: -207.869509 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -40.116 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -430.382520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.382520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.382520 (E_RNA) where: Base-Base interactions energy: -255.198 where: short stacking energy: -123.244 Base-Backbone interact. energy: -1.159 local terms energy: -174.025392 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -18.034 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -367.665958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.665958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.665958 (E_RNA) where: Base-Base interactions energy: -219.747 where: short stacking energy: -97.796 Base-Backbone interact. energy: -1.175 local terms energy: -146.743892 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -951.317298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.317298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.317298 (E_RNA) where: Base-Base interactions energy: -668.359 where: short stacking energy: -274.121 Base-Backbone interact. energy: -1.075 local terms energy: -281.883745 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -87.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -929.998433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.998433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.998433 (E_RNA) where: Base-Base interactions energy: -646.883 where: short stacking energy: -264.605 Base-Backbone interact. energy: -0.225 local terms energy: -282.890459 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -80.539 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -886.160421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.160421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.160421 (E_RNA) where: Base-Base interactions energy: -610.910 where: short stacking energy: -255.376 Base-Backbone interact. energy: -0.105 local terms energy: -275.145777 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -791.878856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.878856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.878856 (E_RNA) where: Base-Base interactions energy: -530.776 where: short stacking energy: -217.518 Base-Backbone interact. energy: -0.321 local terms energy: -260.781205 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -779.812330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.812330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.812330 (E_RNA) where: Base-Base interactions energy: -529.945 where: short stacking energy: -223.071 Base-Backbone interact. energy: -0.276 local terms energy: -249.590802 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -69.772 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -775.331953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.331953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.331953 (E_RNA) where: Base-Base interactions energy: -512.557 where: short stacking energy: -225.993 Base-Backbone interact. energy: -0.311 local terms energy: -262.463850 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -75.292 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -739.884329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.884329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.884329 (E_RNA) where: Base-Base interactions energy: -516.809 where: short stacking energy: -215.466 Base-Backbone interact. energy: -0.142 local terms energy: -222.932829 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -589.474266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474266 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.177 local terms energy: -212.921424 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -34.328 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -416.576412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.576412 (E_RNA) where: Base-Base interactions energy: -241.369 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.816 local terms energy: -174.391439 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -16.945 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -359.460101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.460101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.460101 (E_RNA) where: Base-Base interactions energy: -204.883 where: short stacking energy: -94.791 Base-Backbone interact. energy: 0.067 local terms energy: -154.643238 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -2.259 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -950.976596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.976596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.976596 (E_RNA) where: Base-Base interactions energy: -674.322 where: short stacking energy: -274.392 Base-Backbone interact. energy: -1.962 local terms energy: -274.692435 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -89.003 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -921.904377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.904377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.904377 (E_RNA) where: Base-Base interactions energy: -638.817 where: short stacking energy: -250.697 Base-Backbone interact. energy: -1.212 local terms energy: -281.875095 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -81.085 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -890.179009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.179009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.179009 (E_RNA) where: Base-Base interactions energy: -610.031 where: short stacking energy: -247.164 Base-Backbone interact. energy: 0.222 local terms energy: -280.370224 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -80.392 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -808.213919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.213919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.213919 (E_RNA) where: Base-Base interactions energy: -537.116 where: short stacking energy: -225.946 Base-Backbone interact. energy: -0.243 local terms energy: -270.855021 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -74.904 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: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -798.450688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.450688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.450688 (E_RNA) where: Base-Base interactions energy: -544.450 where: short stacking energy: -229.458 Base-Backbone interact. energy: -0.353 local terms energy: -253.646907 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -74.733 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: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -765.124388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.124388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.124388 (E_RNA) where: Base-Base interactions energy: -531.520 where: short stacking energy: -223.897 Base-Backbone interact. energy: 4.564 local terms energy: -238.168580 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -747.156783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.156783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.156783 (E_RNA) where: Base-Base interactions energy: -513.462 where: short stacking energy: -219.208 Base-Backbone interact. energy: -0.398 local terms energy: -233.297141 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -630.881134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.881134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.881134 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -188.080 Base-Backbone interact. energy: -0.434 local terms energy: -217.993628 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -47.504 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: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -407.707108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.707108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.707108 (E_RNA) where: Base-Base interactions energy: -239.830 where: short stacking energy: -114.841 Base-Backbone interact. energy: 0.106 local terms energy: -167.982551 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -353.150863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.150863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.150863 (E_RNA) where: Base-Base interactions energy: -203.176 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.029 local terms energy: -149.945910 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -11.202 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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -962.099536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.099536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.099536 (E_RNA) where: Base-Base interactions energy: -664.158 where: short stacking energy: -275.453 Base-Backbone interact. energy: -1.533 local terms energy: -296.408447 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -82.234 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -936.129348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.129348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.129348 (E_RNA) where: Base-Base interactions energy: -668.099 where: short stacking energy: -263.948 Base-Backbone interact. energy: -0.154 local terms energy: -267.876415 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -84.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -896.126025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.126025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.126025 (E_RNA) where: Base-Base interactions energy: -619.638 where: short stacking energy: -253.905 Base-Backbone interact. energy: -0.755 local terms energy: -275.733352 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -77.188 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: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -827.807283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.807283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.807283 (E_RNA) where: Base-Base interactions energy: -562.186 where: short stacking energy: -246.668 Base-Backbone interact. energy: -0.136 local terms energy: -265.485542 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -76.538 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -799.867774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.867774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.867774 (E_RNA) where: Base-Base interactions energy: -548.105 where: short stacking energy: -234.819 Base-Backbone interact. energy: 0.154 local terms energy: -251.916487 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -74.225 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: 340 Temperature: 1.150000 Total energy: -781.882123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.882123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.882123 (E_RNA) where: Base-Base interactions energy: -523.025 where: short stacking energy: -232.374 Base-Backbone interact. energy: -2.098 local terms energy: -256.759712 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -69.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -750.088553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.088553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.088553 (E_RNA) where: Base-Base interactions energy: -523.276 where: short stacking energy: -214.354 Base-Backbone interact. energy: -0.133 local terms energy: -226.678631 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -65.374 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: 340 Temperature: 1.250000 Total energy: -601.408884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408884 (E_RNA) where: Base-Base interactions energy: -401.775 where: short stacking energy: -163.345 Base-Backbone interact. energy: -1.101 local terms energy: -198.532637 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -406.760717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.760717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.760717 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -102.141 Base-Backbone interact. energy: 0.211 local terms energy: -180.182165 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -348.613043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.613043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.613043 (E_RNA) where: Base-Base interactions energy: -194.935 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.367 local terms energy: -153.311081 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -12.785 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -942.511526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.511526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.511526 (E_RNA) where: Base-Base interactions energy: -660.238 where: short stacking energy: -279.001 Base-Backbone interact. energy: -0.736 local terms energy: -281.537375 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -86.395 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -926.529248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.529248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.529248 (E_RNA) where: Base-Base interactions energy: -674.302 where: short stacking energy: -269.004 Base-Backbone interact. energy: -0.938 local terms energy: -251.288447 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -82.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -908.948646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.948646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.948646 (E_RNA) where: Base-Base interactions energy: -625.290 where: short stacking energy: -268.837 Base-Backbone interact. energy: -2.004 local terms energy: -281.654467 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -86.298 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -818.817123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.817123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.817123 (E_RNA) where: Base-Base interactions energy: -553.455 where: short stacking energy: -219.331 Base-Backbone interact. energy: 0.494 local terms energy: -265.855766 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -804.911215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.911215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.911215 (E_RNA) where: Base-Base interactions energy: -555.212 where: short stacking energy: -237.630 Base-Backbone interact. energy: -0.330 local terms energy: -249.369426 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -771.412361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.412361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.412361 (E_RNA) where: Base-Base interactions energy: -518.930 where: short stacking energy: -226.731 Base-Backbone interact. energy: -0.437 local terms energy: -252.045331 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -740.853231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.853231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.853231 (E_RNA) where: Base-Base interactions energy: -498.418 where: short stacking energy: -208.414 Base-Backbone interact. energy: -1.183 local terms energy: -241.252197 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -61.931 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -523.108599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108599 (E_RNA) where: Base-Base interactions energy: -322.906 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.623 local terms energy: -199.579533 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -32.771 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -408.077791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.077791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.077791 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.156 local terms energy: -176.673777 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -23.084 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -393.732654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.732654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.732654 (E_RNA) where: Base-Base interactions energy: -212.800 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.466 local terms energy: -180.467479 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -948.831457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.831457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.831457 (E_RNA) where: Base-Base interactions energy: -673.348 where: short stacking energy: -261.892 Base-Backbone interact. energy: -1.092 local terms energy: -274.391500 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -79.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -960.354234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.354234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.354234 (E_RNA) where: Base-Base interactions energy: -662.376 where: short stacking energy: -278.044 Base-Backbone interact. energy: -0.509 local terms energy: -297.468696 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -83.790 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -908.576716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.576716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.576716 (E_RNA) where: Base-Base interactions energy: -626.253 where: short stacking energy: -256.941 Base-Backbone interact. energy: 0.096 local terms energy: -282.419809 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -77.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -824.741249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.741249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.741249 (E_RNA) where: Base-Base interactions energy: -548.361 where: short stacking energy: -225.587 Base-Backbone interact. energy: 0.117 local terms energy: -276.497581 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -799.004348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.004348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.004348 (E_RNA) where: Base-Base interactions energy: -543.920 where: short stacking energy: -230.428 Base-Backbone interact. energy: -0.079 local terms energy: -255.006037 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -76.015 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -769.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.957650 (E_RNA) where: Base-Base interactions energy: -517.478 where: short stacking energy: -227.444 Base-Backbone interact. energy: -0.681 local terms energy: -251.798604 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -69.338 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -728.984563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.984563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.984563 (E_RNA) where: Base-Base interactions energy: -500.437 where: short stacking energy: -215.567 Base-Backbone interact. energy: -0.602 local terms energy: -227.945425 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -67.689 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -527.144147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.144147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.144147 (E_RNA) where: Base-Base interactions energy: -320.254 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.662 local terms energy: -206.227512 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -419.194045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.194045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.194045 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -119.081 Base-Backbone interact. energy: 1.477 local terms energy: -180.833945 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -403.775472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.775472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.775472 (E_RNA) where: Base-Base interactions energy: -238.537 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.857 local terms energy: -164.382281 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -20.513 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: 343 Temperature: 0.900000 Total energy: -942.688193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.688193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.688193 (E_RNA) where: Base-Base interactions energy: -666.164 where: short stacking energy: -276.275 Base-Backbone interact. energy: -1.492 local terms energy: -275.031466 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -86.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -919.167110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.167110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.167110 (E_RNA) where: Base-Base interactions energy: -643.549 where: short stacking energy: -265.651 Base-Backbone interact. energy: -0.124 local terms energy: -275.494182 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -78.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -916.037593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.037593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.037593 (E_RNA) where: Base-Base interactions energy: -641.736 where: short stacking energy: -266.484 Base-Backbone interact. energy: -1.728 local terms energy: -272.572936 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -78.727 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -824.983540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.983540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.983540 (E_RNA) where: Base-Base interactions energy: -569.309 where: short stacking energy: -242.022 Base-Backbone interact. energy: -1.565 local terms energy: -254.109456 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -811.167924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.167924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.167924 (E_RNA) where: Base-Base interactions energy: -545.285 where: short stacking energy: -228.999 Base-Backbone interact. energy: -1.332 local terms energy: -264.550334 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -70.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -774.446753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.446753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.446753 (E_RNA) where: Base-Base interactions energy: -535.064 where: short stacking energy: -221.233 Base-Backbone interact. energy: -0.891 local terms energy: -238.492411 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -72.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -747.450793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.450793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.450793 (E_RNA) where: Base-Base interactions energy: -511.210 where: short stacking energy: -217.843 Base-Backbone interact. energy: 3.641 local terms energy: -239.881795 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -67.126 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -517.203078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.203078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.203078 (E_RNA) where: Base-Base interactions energy: -324.349 where: short stacking energy: -147.627 Base-Backbone interact. energy: 6.195 local terms energy: -199.048969 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -447.094216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.094216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.094216 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -117.962 Base-Backbone interact. energy: 0.350 local terms energy: -186.233583 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -26.367 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -400.664115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.664115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.664115 (E_RNA) where: Base-Base interactions energy: -234.758 where: short stacking energy: -101.439 Base-Backbone interact. energy: -0.920 local terms energy: -164.986603 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -26.639 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -937.805723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.805723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.805723 (E_RNA) where: Base-Base interactions energy: -651.620 where: short stacking energy: -270.297 Base-Backbone interact. energy: -0.808 local terms energy: -285.377901 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -83.721 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: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -939.070641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.070641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.070641 (E_RNA) where: Base-Base interactions energy: -658.809 where: short stacking energy: -257.905 Base-Backbone interact. energy: -0.408 local terms energy: -279.853730 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -83.692 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -901.935095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.935095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.935095 (E_RNA) where: Base-Base interactions energy: -616.424 where: short stacking energy: -256.111 Base-Backbone interact. energy: 0.228 local terms energy: -285.738646 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -809.677424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.677424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.677424 (E_RNA) where: Base-Base interactions energy: -544.468 where: short stacking energy: -230.779 Base-Backbone interact. energy: -0.257 local terms energy: -264.952420 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -71.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -767.968357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.968357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.968357 (E_RNA) where: Base-Base interactions energy: -528.537 where: short stacking energy: -228.560 Base-Backbone interact. energy: -0.614 local terms energy: -238.817866 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -70.952 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -805.808689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.808689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.808689 (E_RNA) where: Base-Base interactions energy: -547.914 where: short stacking energy: -243.603 Base-Backbone interact. energy: -1.239 local terms energy: -256.655421 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -72.470 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -767.187171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.187171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.187171 (E_RNA) where: Base-Base interactions energy: -526.626 where: short stacking energy: -216.792 Base-Backbone interact. energy: -0.131 local terms energy: -240.430635 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -72.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -518.989690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.989690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989690 (E_RNA) where: Base-Base interactions energy: -324.263 where: short stacking energy: -153.870 Base-Backbone interact. energy: 2.590 local terms energy: -197.316491 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -362.832853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.832853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.832853 (E_RNA) where: Base-Base interactions energy: -195.281 where: short stacking energy: -93.705 Base-Backbone interact. energy: -1.164 local terms energy: -166.387705 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -6.356 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -443.931494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.931494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.931494 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -106.951 Base-Backbone interact. energy: -3.058 local terms energy: -195.971830 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -24.268 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -947.935334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.935334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.935334 (E_RNA) where: Base-Base interactions energy: -638.086 where: short stacking energy: -273.893 Base-Backbone interact. energy: 2.260 local terms energy: -312.109054 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -87.755 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -924.865028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.865028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.865028 (E_RNA) where: Base-Base interactions energy: -662.965 where: short stacking energy: -259.995 Base-Backbone interact. energy: 0.247 local terms energy: -262.147318 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -80.667 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -932.819486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.819486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.819486 (E_RNA) where: Base-Base interactions energy: -656.081 where: short stacking energy: -266.063 Base-Backbone interact. energy: 0.916 local terms energy: -277.654768 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -81.041 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -817.136915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.136915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.136915 (E_RNA) where: Base-Base interactions energy: -549.069 where: short stacking energy: -244.252 Base-Backbone interact. energy: -0.339 local terms energy: -267.728988 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -818.379892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.379892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.379892 (E_RNA) where: Base-Base interactions energy: -555.080 where: short stacking energy: -238.751 Base-Backbone interact. energy: 0.108 local terms energy: -263.407816 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -795.005841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.005841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.005841 (E_RNA) where: Base-Base interactions energy: -534.896 where: short stacking energy: -236.514 Base-Backbone interact. energy: -0.769 local terms energy: -259.340849 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -73.647 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -776.328141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.328141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.328141 (E_RNA) where: Base-Base interactions energy: -550.682 where: short stacking energy: -232.000 Base-Backbone interact. energy: 0.068 local terms energy: -225.713834 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -68.375 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -515.596445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.596445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.596445 (E_RNA) where: Base-Base interactions energy: -322.096 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.720 local terms energy: -192.780193 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -28.007 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -353.863433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.863433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.863433 (E_RNA) where: Base-Base interactions energy: -191.198 where: short stacking energy: -96.031 Base-Backbone interact. energy: 1.341 local terms energy: -164.005874 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -401.978587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.978587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.978587 (E_RNA) where: Base-Base interactions energy: -236.068 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.603 local terms energy: -165.307994 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -943.472788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.472788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.472788 (E_RNA) where: Base-Base interactions energy: -644.185 where: short stacking energy: -270.410 Base-Backbone interact. energy: -0.912 local terms energy: -298.375272 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -82.148 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -931.157354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.157354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.157354 (E_RNA) where: Base-Base interactions energy: -645.922 where: short stacking energy: -266.084 Base-Backbone interact. energy: 0.156 local terms energy: -285.391503 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -78.666 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: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -913.843030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.843030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.843030 (E_RNA) where: Base-Base interactions energy: -636.594 where: short stacking energy: -246.181 Base-Backbone interact. energy: -1.586 local terms energy: -275.663186 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -78.547 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: 346 Temperature: 1.050000 Total energy: -841.775636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.775636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.775636 (E_RNA) where: Base-Base interactions energy: -556.303 where: short stacking energy: -235.037 Base-Backbone interact. energy: -0.369 local terms energy: -285.103314 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -76.276 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -796.543620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.543620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.543620 (E_RNA) where: Base-Base interactions energy: -544.639 where: short stacking energy: -223.963 Base-Backbone interact. energy: 0.578 local terms energy: -252.482348 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -73.815 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: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -801.432254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.432254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.432254 (E_RNA) where: Base-Base interactions energy: -560.478 where: short stacking energy: -237.403 Base-Backbone interact. energy: -0.167 local terms energy: -240.786931 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -68.759 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -778.572304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.572304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.572304 (E_RNA) where: Base-Base interactions energy: -536.794 where: short stacking energy: -233.910 Base-Backbone interact. energy: 1.244 local terms energy: -243.022331 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -537.460785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.460785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460785 (E_RNA) where: Base-Base interactions energy: -335.125 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.858 local terms energy: -201.477161 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -446.692342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.692342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.692342 (E_RNA) where: Base-Base interactions energy: -262.971 where: short stacking energy: -128.034 Base-Backbone interact. energy: -0.183 local terms energy: -183.538665 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -30.176 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -346.960940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.960940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.960940 (E_RNA) where: Base-Base interactions energy: -182.863 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.829 local terms energy: -163.268851 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -926.715646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.715646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.715646 (E_RNA) where: Base-Base interactions energy: -651.004 where: short stacking energy: -269.884 Base-Backbone interact. energy: 0.680 local terms energy: -276.391583 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -83.869 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -941.175828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.175828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.175828 (E_RNA) where: Base-Base interactions energy: -659.830 where: short stacking energy: -269.692 Base-Backbone interact. energy: -0.912 local terms energy: -280.433653 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -83.112 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: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -927.666956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.666956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.666956 (E_RNA) where: Base-Base interactions energy: -656.807 where: short stacking energy: -261.123 Base-Backbone interact. energy: -0.970 local terms energy: -269.889513 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -82.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -830.556531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.556531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.556531 (E_RNA) where: Base-Base interactions energy: -560.781 where: short stacking energy: -235.105 Base-Backbone interact. energy: -0.228 local terms energy: -269.547711 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -767.394711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.394711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.394711 (E_RNA) where: Base-Base interactions energy: -529.151 where: short stacking energy: -228.037 Base-Backbone interact. energy: -1.324 local terms energy: -236.920568 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -68.531 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: 347 Temperature: 1.150000 Total energy: -782.220529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.220529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.220529 (E_RNA) where: Base-Base interactions energy: -525.717 where: short stacking energy: -225.066 Base-Backbone interact. energy: 0.643 local terms energy: -257.147086 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -743.108105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.108105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.108105 (E_RNA) where: Base-Base interactions energy: -507.704 where: short stacking energy: -221.901 Base-Backbone interact. energy: -0.615 local terms energy: -234.789063 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -62.968 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -516.275044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.275044 (E_RNA) where: Base-Base interactions energy: -315.959 where: short stacking energy: -129.844 Base-Backbone interact. energy: 0.156 local terms energy: -200.472440 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -446.124036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.124036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.124036 (E_RNA) where: Base-Base interactions energy: -271.124 where: short stacking energy: -116.880 Base-Backbone interact. energy: -1.563 local terms energy: -173.437290 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -29.842 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -378.481281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.481281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.481281 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -99.774 Base-Backbone interact. energy: -0.967 local terms energy: -181.758654 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -940.915651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.915651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.915651 (E_RNA) where: Base-Base interactions energy: -653.281 where: short stacking energy: -258.658 Base-Backbone interact. energy: 0.172 local terms energy: -287.806708 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -913.930543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.930543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.930543 (E_RNA) where: Base-Base interactions energy: -650.350 where: short stacking energy: -262.266 Base-Backbone interact. energy: -0.897 local terms energy: -262.683128 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -78.156 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -918.688612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.688612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.688612 (E_RNA) where: Base-Base interactions energy: -642.990 where: short stacking energy: -275.032 Base-Backbone interact. energy: -0.893 local terms energy: -274.806137 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -82.432 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -846.372706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.372706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.372706 (E_RNA) where: Base-Base interactions energy: -564.110 where: short stacking energy: -249.010 Base-Backbone interact. energy: 1.323 local terms energy: -283.585533 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -83.318 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -796.814003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.814003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.814003 (E_RNA) where: Base-Base interactions energy: -543.683 where: short stacking energy: -226.337 Base-Backbone interact. energy: -0.533 local terms energy: -252.598357 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -77.108 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -768.630710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.630710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.630710 (E_RNA) where: Base-Base interactions energy: -531.951 where: short stacking energy: -212.322 Base-Backbone interact. energy: -0.297 local terms energy: -236.382787 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -62.456 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -763.386013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.386013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.386013 (E_RNA) where: Base-Base interactions energy: -520.914 where: short stacking energy: -211.033 Base-Backbone interact. energy: -0.501 local terms energy: -241.971060 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -66.247 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: 348 Temperature: 1.250000 Total energy: -516.816349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.816349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.816349 (E_RNA) where: Base-Base interactions energy: -330.506 where: short stacking energy: -142.814 Base-Backbone interact. energy: 1.275 local terms energy: -187.584950 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -36.119 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -428.659892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.659892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.659892 (E_RNA) where: Base-Base interactions energy: -244.026 where: short stacking energy: -115.191 Base-Backbone interact. energy: -1.594 local terms energy: -183.039670 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -29.182 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -377.351908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.351908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.351908 (E_RNA) where: Base-Base interactions energy: -211.013 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.561 local terms energy: -165.777315 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -939.625713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.625713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.625713 (E_RNA) where: Base-Base interactions energy: -657.242 where: short stacking energy: -260.859 Base-Backbone interact. energy: -1.875 local terms energy: -280.508853 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -79.012 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: 349 Temperature: 0.950000 Total energy: -925.802479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.802479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.802479 (E_RNA) where: Base-Base interactions energy: -652.464 where: short stacking energy: -264.258 Base-Backbone interact. energy: -1.213 local terms energy: -272.125284 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -87.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -879.344283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.344283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.344283 (E_RNA) where: Base-Base interactions energy: -610.684 where: short stacking energy: -246.494 Base-Backbone interact. energy: -0.162 local terms energy: -268.498735 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -77.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -831.478488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.478488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.478488 (E_RNA) where: Base-Base interactions energy: -557.777 where: short stacking energy: -239.125 Base-Backbone interact. energy: -0.228 local terms energy: -273.473882 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -777.206475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.206475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.206475 (E_RNA) where: Base-Base interactions energy: -534.143 where: short stacking energy: -224.549 Base-Backbone interact. energy: -0.687 local terms energy: -242.375981 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -69.849 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -775.628257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.628257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.628257 (E_RNA) where: Base-Base interactions energy: -516.342 where: short stacking energy: -219.422 Base-Backbone interact. energy: 0.560 local terms energy: -259.845448 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -76.678 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -749.271262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.271262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.271262 (E_RNA) where: Base-Base interactions energy: -504.279 where: short stacking energy: -218.840 Base-Backbone interact. energy: -0.528 local terms energy: -244.464197 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -552.770973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.770973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770973 (E_RNA) where: Base-Base interactions energy: -343.215 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.233 local terms energy: -209.322493 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -440.458519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.458519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.458519 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.272 local terms energy: -187.529687 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -27.074 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -388.071861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.071861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071861 (E_RNA) where: Base-Base interactions energy: -222.478 where: short stacking energy: -120.038 Base-Backbone interact. energy: -0.934 local terms energy: -164.659851 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -20.948 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -942.667078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.667078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.667078 (E_RNA) where: Base-Base interactions energy: -656.685 where: short stacking energy: -260.969 Base-Backbone interact. energy: -1.357 local terms energy: -284.624560 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -88.731 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -921.950090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.950090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.950090 (E_RNA) where: Base-Base interactions energy: -645.769 where: short stacking energy: -256.582 Base-Backbone interact. energy: -0.583 local terms energy: -275.598232 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -79.331 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -894.515937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.515937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.515937 (E_RNA) where: Base-Base interactions energy: -626.432 where: short stacking energy: -265.740 Base-Backbone interact. energy: -0.866 local terms energy: -267.217662 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -80.662 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -839.848882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.848882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.848882 (E_RNA) where: Base-Base interactions energy: -574.249 where: short stacking energy: -248.359 Base-Backbone interact. energy: 0.566 local terms energy: -266.165220 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -78.393 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -777.287256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.287256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.287256 (E_RNA) where: Base-Base interactions energy: -522.643 where: short stacking energy: -222.117 Base-Backbone interact. energy: 0.878 local terms energy: -255.522125 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -68.390 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -780.958644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.958644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.958644 (E_RNA) where: Base-Base interactions energy: -534.312 where: short stacking energy: -219.175 Base-Backbone interact. energy: -0.213 local terms energy: -246.433455 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -69.021 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -749.602785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.602785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.602785 (E_RNA) where: Base-Base interactions energy: -505.974 where: short stacking energy: -203.122 Base-Backbone interact. energy: 4.031 local terms energy: -247.659459 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -530.199222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.199222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.199222 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -171.387 Base-Backbone interact. energy: 1.433 local terms energy: -192.864388 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -416.744709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.744709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.744709 (E_RNA) where: Base-Base interactions energy: -242.644 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.803 local terms energy: -173.297597 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -411.206865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.206865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.206865 (E_RNA) where: Base-Base interactions energy: -250.036 where: short stacking energy: -119.045 Base-Backbone interact. energy: 0.833 local terms energy: -162.003557 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -942.350154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.350154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.350154 (E_RNA) where: Base-Base interactions energy: -655.835 where: short stacking energy: -274.215 Base-Backbone interact. energy: -1.503 local terms energy: -285.012121 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -924.172242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.172242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.172242 (E_RNA) where: Base-Base interactions energy: -636.723 where: short stacking energy: -258.427 Base-Backbone interact. energy: -0.515 local terms energy: -286.933890 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -85.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -871.089868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.089868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.089868 (E_RNA) where: Base-Base interactions energy: -607.664 where: short stacking energy: -252.000 Base-Backbone interact. energy: 0.862 local terms energy: -264.287762 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -71.205 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: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -818.186735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.186735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.186735 (E_RNA) where: Base-Base interactions energy: -554.317 where: short stacking energy: -233.819 Base-Backbone interact. energy: -0.157 local terms energy: -263.712415 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -809.099796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.099796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.099796 (E_RNA) where: Base-Base interactions energy: -541.295 where: short stacking energy: -229.827 Base-Backbone interact. energy: -0.280 local terms energy: -267.524588 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -77.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -766.241702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.241702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.241702 (E_RNA) where: Base-Base interactions energy: -526.770 where: short stacking energy: -224.617 Base-Backbone interact. energy: -1.164 local terms energy: -238.307170 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -69.332 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: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -770.378055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.378055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.378055 (E_RNA) where: Base-Base interactions energy: -521.387 where: short stacking energy: -203.160 Base-Backbone interact. energy: -1.508 local terms energy: -247.483528 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -568.374279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.374279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374279 (E_RNA) where: Base-Base interactions energy: -358.279 where: short stacking energy: -180.466 Base-Backbone interact. energy: 0.044 local terms energy: -210.139746 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -40.227 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: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -398.428008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.428008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.428008 (E_RNA) where: Base-Base interactions energy: -250.472 where: short stacking energy: -105.141 Base-Backbone interact. energy: -0.543 local terms energy: -147.413385 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -9.108 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -415.816354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.816354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.816354 (E_RNA) where: Base-Base interactions energy: -246.426 where: short stacking energy: -120.071 Base-Backbone interact. energy: 1.317 local terms energy: -170.706819 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -942.973182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.973182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.973182 (E_RNA) where: Base-Base interactions energy: -657.336 where: short stacking energy: -257.861 Base-Backbone interact. energy: -0.815 local terms energy: -284.822483 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -82.306 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -911.118876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.118876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.118876 (E_RNA) where: Base-Base interactions energy: -635.937 where: short stacking energy: -270.677 Base-Backbone interact. energy: -0.165 local terms energy: -275.017743 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -81.973 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -881.073348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.073348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.073348 (E_RNA) where: Base-Base interactions energy: -624.176 where: short stacking energy: -257.449 Base-Backbone interact. energy: -1.213 local terms energy: -255.685106 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -72.279 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -851.189771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.189771 (E_RNA) where: Base-Base interactions energy: -578.506 where: short stacking energy: -251.491 Base-Backbone interact. energy: -1.471 local terms energy: -271.213434 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -84.755 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -807.068152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.068152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.068152 (E_RNA) where: Base-Base interactions energy: -561.445 where: short stacking energy: -241.556 Base-Backbone interact. energy: -0.166 local terms energy: -245.457052 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -73.775 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -787.655922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.655922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.655922 (E_RNA) where: Base-Base interactions energy: -526.606 where: short stacking energy: -229.583 Base-Backbone interact. energy: -0.194 local terms energy: -260.855591 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -69.645 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -776.022009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.022009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.022009 (E_RNA) where: Base-Base interactions energy: -521.988 where: short stacking energy: -212.008 Base-Backbone interact. energy: -1.072 local terms energy: -252.961893 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -61.428 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -527.819771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.819771 (E_RNA) where: Base-Base interactions energy: -331.098 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.582 local terms energy: -196.139727 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -396.011175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.011175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.011175 (E_RNA) where: Base-Base interactions energy: -264.360 where: short stacking energy: -112.562 Base-Backbone interact. energy: -0.086 local terms energy: -131.564472 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -338.646631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.646631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.646631 (E_RNA) where: Base-Base interactions energy: -181.111 where: short stacking energy: -103.233 Base-Backbone interact. energy: 0.610 local terms energy: -158.145077 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -11.555 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -952.306938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.306938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.306938 (E_RNA) where: Base-Base interactions energy: -655.005 where: short stacking energy: -267.910 Base-Backbone interact. energy: -1.219 local terms energy: -296.082666 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -86.102 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -919.518497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.518497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.518497 (E_RNA) where: Base-Base interactions energy: -655.462 where: short stacking energy: -267.467 Base-Backbone interact. energy: -0.424 local terms energy: -263.632607 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -72.797 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -851.691391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.691391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.691391 (E_RNA) where: Base-Base interactions energy: -583.171 where: short stacking energy: -237.842 Base-Backbone interact. energy: -0.981 local terms energy: -267.539544 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -67.905 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -839.591782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.591782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.591782 (E_RNA) where: Base-Base interactions energy: -562.763 where: short stacking energy: -250.402 Base-Backbone interact. energy: -0.496 local terms energy: -276.332597 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -76.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -807.242593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.242593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.242593 (E_RNA) where: Base-Base interactions energy: -564.394 where: short stacking energy: -240.784 Base-Backbone interact. energy: -0.828 local terms energy: -242.019995 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -77.292 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -761.513835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.513835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.513835 (E_RNA) where: Base-Base interactions energy: -538.074 where: short stacking energy: -226.839 Base-Backbone interact. energy: -0.229 local terms energy: -223.210492 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -67.132 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -754.202743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.202743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.202743 (E_RNA) where: Base-Base interactions energy: -519.298 where: short stacking energy: -201.153 Base-Backbone interact. energy: -0.014 local terms energy: -234.890632 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -505.194226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.194226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.194226 (E_RNA) where: Base-Base interactions energy: -312.563 where: short stacking energy: -145.637 Base-Backbone interact. energy: 0.354 local terms energy: -192.984395 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -426.480078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.480078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.480078 (E_RNA) where: Base-Base interactions energy: -261.124 where: short stacking energy: -114.364 Base-Backbone interact. energy: 2.120 local terms energy: -167.476041 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -355.879542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.879542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.879542 (E_RNA) where: Base-Base interactions energy: -191.829 where: short stacking energy: -96.301 Base-Backbone interact. energy: -1.732 local terms energy: -162.318408 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -12.398 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: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -960.757248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.757248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.757248 (E_RNA) where: Base-Base interactions energy: -667.745 where: short stacking energy: -258.449 Base-Backbone interact. energy: -0.628 local terms energy: -292.384414 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -920.779732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.779732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.779732 (E_RNA) where: Base-Base interactions energy: -654.739 where: short stacking energy: -271.658 Base-Backbone interact. energy: 0.113 local terms energy: -266.154356 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -75.454 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -840.881401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.881401 (E_RNA) where: Base-Base interactions energy: -575.953 where: short stacking energy: -253.804 Base-Backbone interact. energy: -0.085 local terms energy: -264.843957 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -80.890 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -859.910815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.910815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.910815 (E_RNA) where: Base-Base interactions energy: -580.611 where: short stacking energy: -235.933 Base-Backbone interact. energy: -1.503 local terms energy: -277.796845 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -75.784 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -802.523283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.523283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.523283 (E_RNA) where: Base-Base interactions energy: -539.987 where: short stacking energy: -227.412 Base-Backbone interact. energy: -1.425 local terms energy: -261.111706 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -75.155 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -769.178730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.178730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.178730 (E_RNA) where: Base-Base interactions energy: -520.818 where: short stacking energy: -227.362 Base-Backbone interact. energy: -2.168 local terms energy: -246.192867 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -731.025122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.025122 (E_RNA) where: Base-Base interactions energy: -500.759 where: short stacking energy: -213.721 Base-Backbone interact. energy: 0.359 local terms energy: -230.625048 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -65.773 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -508.552402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.552402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.552402 (E_RNA) where: Base-Base interactions energy: -322.690 where: short stacking energy: -142.524 Base-Backbone interact. energy: -2.052 local terms energy: -183.810734 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -427.262449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.262449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.262449 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.519 local terms energy: -184.716450 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -373.155730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.155730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.155730 (E_RNA) where: Base-Base interactions energy: -209.449 where: short stacking energy: -97.393 Base-Backbone interact. energy: -1.174 local terms energy: -162.532260 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -939.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.869207 (E_RNA) where: Base-Base interactions energy: -653.054 where: short stacking energy: -263.411 Base-Backbone interact. energy: -0.529 local terms energy: -286.285718 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -84.225 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -929.736767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.736767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.736767 (E_RNA) where: Base-Base interactions energy: -645.226 where: short stacking energy: -277.783 Base-Backbone interact. energy: -2.491 local terms energy: -282.019814 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -85.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -845.335246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.335246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.335246 (E_RNA) where: Base-Base interactions energy: -575.773 where: short stacking energy: -256.641 Base-Backbone interact. energy: -0.711 local terms energy: -268.851297 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -78.640 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -864.710124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.710124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.710124 (E_RNA) where: Base-Base interactions energy: -590.744 where: short stacking energy: -235.745 Base-Backbone interact. energy: -0.901 local terms energy: -273.064995 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -72.429 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: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -801.831443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.831443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.831443 (E_RNA) where: Base-Base interactions energy: -539.790 where: short stacking energy: -222.500 Base-Backbone interact. energy: 1.458 local terms energy: -263.500011 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -70.599 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -739.445392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.445392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.445392 (E_RNA) where: Base-Base interactions energy: -503.599 where: short stacking energy: -218.774 Base-Backbone interact. energy: -1.634 local terms energy: -234.211738 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -59.023 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -733.700138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.700138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.700138 (E_RNA) where: Base-Base interactions energy: -518.443 where: short stacking energy: -213.295 Base-Backbone interact. energy: -0.287 local terms energy: -214.970068 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -59.363 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -465.423172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.423172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.423172 (E_RNA) where: Base-Base interactions energy: -281.603 where: short stacking energy: -123.526 Base-Backbone interact. energy: -1.201 local terms energy: -182.619293 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -471.099370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.099370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.099370 (E_RNA) where: Base-Base interactions energy: -278.933 where: short stacking energy: -125.358 Base-Backbone interact. energy: -0.875 local terms energy: -191.290621 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -30.070 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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -337.120073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.120073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.120073 (E_RNA) where: Base-Base interactions energy: -199.453 where: short stacking energy: -100.072 Base-Backbone interact. energy: 2.536 local terms energy: -140.202824 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -947.343277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.343277 (E_RNA) where: Base-Base interactions energy: -653.486 where: short stacking energy: -267.190 Base-Backbone interact. energy: -0.997 local terms energy: -292.860322 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -61.444 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -83.356 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -930.002332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.002332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.002332 (E_RNA) where: Base-Base interactions energy: -646.894 where: short stacking energy: -278.164 Base-Backbone interact. energy: -0.581 local terms energy: -282.527795 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -78.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -887.595459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.595459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.595459 (E_RNA) where: Base-Base interactions energy: -618.416 where: short stacking energy: -255.548 Base-Backbone interact. energy: 1.037 local terms energy: -270.216261 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -831.260426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.260426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.260426 (E_RNA) where: Base-Base interactions energy: -559.122 where: short stacking energy: -239.990 Base-Backbone interact. energy: 2.998 local terms energy: -275.137338 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -80.793 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -825.020508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.020508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.020508 (E_RNA) where: Base-Base interactions energy: -564.110 where: short stacking energy: -227.006 Base-Backbone interact. energy: -0.885 local terms energy: -260.026145 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -79.406 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -758.908158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.908158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.908158 (E_RNA) where: Base-Base interactions energy: -516.119 where: short stacking energy: -208.716 Base-Backbone interact. energy: -0.497 local terms energy: -242.292526 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -65.760 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -735.020076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.020076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.020076 (E_RNA) where: Base-Base interactions energy: -512.287 where: short stacking energy: -220.219 Base-Backbone interact. energy: 3.963 local terms energy: -226.696060 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -439.755404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.755404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.755404 (E_RNA) where: Base-Base interactions energy: -246.518 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.870 local terms energy: -192.367595 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -17.647 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -484.349671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.349671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.349671 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -123.328 Base-Backbone interact. energy: -1.914 local terms energy: -184.869729 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -360.493367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.493367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.493367 (E_RNA) where: Base-Base interactions energy: -207.489 where: short stacking energy: -90.998 Base-Backbone interact. energy: -1.386 local terms energy: -151.618590 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: 1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -949.057053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.057053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.057053 (E_RNA) where: Base-Base interactions energy: -651.720 where: short stacking energy: -264.205 Base-Backbone interact. energy: -1.522 local terms energy: -295.814952 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -83.401 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -908.489439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.489439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.489439 (E_RNA) where: Base-Base interactions energy: -627.821 where: short stacking energy: -253.021 Base-Backbone interact. energy: -2.520 local terms energy: -278.148630 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -74.821 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -900.314582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.314582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.314582 (E_RNA) where: Base-Base interactions energy: -640.170 where: short stacking energy: -264.025 Base-Backbone interact. energy: -0.660 local terms energy: -259.484405 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -78.111 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -825.822980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.822980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.822980 (E_RNA) where: Base-Base interactions energy: -562.170 where: short stacking energy: -243.493 Base-Backbone interact. energy: -0.032 local terms energy: -263.620576 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -75.600 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -813.018001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.018001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.018001 (E_RNA) where: Base-Base interactions energy: -546.822 where: short stacking energy: -236.369 Base-Backbone interact. energy: 4.141 local terms energy: -270.336788 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -79.387 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -759.496158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.496158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.496158 (E_RNA) where: Base-Base interactions energy: -521.595 where: short stacking energy: -201.486 Base-Backbone interact. energy: -0.658 local terms energy: -237.242958 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -734.612022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.612022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.612022 (E_RNA) where: Base-Base interactions energy: -487.560 where: short stacking energy: -220.341 Base-Backbone interact. energy: -0.377 local terms energy: -246.674902 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -69.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -421.003196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.003196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.003196 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -108.181 Base-Backbone interact. energy: -0.827 local terms energy: -169.878549 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -419.850738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.850738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.850738 (E_RNA) where: Base-Base interactions energy: -264.533 where: short stacking energy: -122.420 Base-Backbone interact. energy: 2.557 local terms energy: -157.874871 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -378.777371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.777371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.777371 (E_RNA) where: Base-Base interactions energy: -217.954 where: short stacking energy: -107.764 Base-Backbone interact. energy: -2.045 local terms energy: -158.777731 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -933.451746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.451746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.451746 (E_RNA) where: Base-Base interactions energy: -649.889 where: short stacking energy: -271.122 Base-Backbone interact. energy: -1.072 local terms energy: -282.490203 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -86.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -910.789900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.789900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.789900 (E_RNA) where: Base-Base interactions energy: -627.926 where: short stacking energy: -256.943 Base-Backbone interact. energy: -0.417 local terms energy: -282.446905 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -80.758 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -892.108813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.108813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.108813 (E_RNA) where: Base-Base interactions energy: -625.717 where: short stacking energy: -261.619 Base-Backbone interact. energy: 0.975 local terms energy: -267.366216 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -80.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -805.128882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.128882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.128882 (E_RNA) where: Base-Base interactions energy: -541.307 where: short stacking energy: -216.352 Base-Backbone interact. energy: -0.697 local terms energy: -263.125827 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -66.231 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: 358 Temperature: 1.100000 Total energy: -783.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.151500 (E_RNA) where: Base-Base interactions energy: -522.946 where: short stacking energy: -222.075 Base-Backbone interact. energy: 1.120 local terms energy: -261.325202 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -777.748000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.748000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.748000 (E_RNA) where: Base-Base interactions energy: -522.631 where: short stacking energy: -239.205 Base-Backbone interact. energy: -0.872 local terms energy: -254.245318 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -753.209852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.209852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.209852 (E_RNA) where: Base-Base interactions energy: -514.607 where: short stacking energy: -223.299 Base-Backbone interact. energy: -0.576 local terms energy: -238.026684 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -59.650 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -475.602901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.602901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.602901 (E_RNA) where: Base-Base interactions energy: -292.193 where: short stacking energy: -133.156 Base-Backbone interact. energy: 2.935 local terms energy: -186.344097 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -23.291 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -407.316155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.316155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.316155 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -115.575 Base-Backbone interact. energy: 0.168 local terms energy: -171.185771 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -22.198 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -380.411625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.411625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.411625 (E_RNA) where: Base-Base interactions energy: -226.102 where: short stacking energy: -103.362 Base-Backbone interact. energy: 0.206 local terms energy: -154.514793 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -941.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.173698 (E_RNA) where: Base-Base interactions energy: -659.772 where: short stacking energy: -278.500 Base-Backbone interact. energy: -1.352 local terms energy: -280.049315 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -86.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -908.620981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.620981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.620981 (E_RNA) where: Base-Base interactions energy: -621.731 where: short stacking energy: -249.121 Base-Backbone interact. energy: -0.978 local terms energy: -285.912650 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -80.119 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -891.368295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.368295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.368295 (E_RNA) where: Base-Base interactions energy: -620.000 where: short stacking energy: -245.929 Base-Backbone interact. energy: 0.042 local terms energy: -271.410379 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -814.042814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.042814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.042814 (E_RNA) where: Base-Base interactions energy: -562.169 where: short stacking energy: -239.961 Base-Backbone interact. energy: -0.462 local terms energy: -251.411250 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -76.246 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -803.213946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.213946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.213946 (E_RNA) where: Base-Base interactions energy: -553.032 where: short stacking energy: -232.420 Base-Backbone interact. energy: -0.621 local terms energy: -249.561279 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -70.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -767.863833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.863833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.863833 (E_RNA) where: Base-Base interactions energy: -528.152 where: short stacking energy: -208.661 Base-Backbone interact. energy: -0.450 local terms energy: -239.261129 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -699.743516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.743516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.743516 (E_RNA) where: Base-Base interactions energy: -498.392 where: short stacking energy: -194.632 Base-Backbone interact. energy: -0.069 local terms energy: -201.282497 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -53.490 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -494.482213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482213 (E_RNA) where: Base-Base interactions energy: -314.402 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.799 local terms energy: -179.281182 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -415.251052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.251052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.251052 (E_RNA) where: Base-Base interactions energy: -240.685 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.318 local terms energy: -174.248514 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -33.246 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -413.075101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.075101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.075101 (E_RNA) where: Base-Base interactions energy: -228.505 where: short stacking energy: -114.589 Base-Backbone interact. energy: 1.859 local terms energy: -186.429663 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -20.377 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: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -937.988728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.988728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.988728 (E_RNA) where: Base-Base interactions energy: -650.147 where: short stacking energy: -252.262 Base-Backbone interact. energy: -1.249 local terms energy: -286.592215 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -85.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -907.127846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.127846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.127846 (E_RNA) where: Base-Base interactions energy: -621.657 where: short stacking energy: -258.431 Base-Backbone interact. energy: -0.466 local terms energy: -285.004179 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -81.895 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -899.274635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.274635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.274635 (E_RNA) where: Base-Base interactions energy: -628.236 where: short stacking energy: -247.366 Base-Backbone interact. energy: -1.925 local terms energy: -269.113456 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -77.231 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -824.902019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.902019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.902019 (E_RNA) where: Base-Base interactions energy: -563.023 where: short stacking energy: -242.148 Base-Backbone interact. energy: 0.767 local terms energy: -262.645749 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -74.069 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -787.065392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.065392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.065392 (E_RNA) where: Base-Base interactions energy: -529.248 where: short stacking energy: -224.428 Base-Backbone interact. energy: -0.052 local terms energy: -257.764859 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -760.405586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.405586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.405586 (E_RNA) where: Base-Base interactions energy: -515.122 where: short stacking energy: -222.879 Base-Backbone interact. energy: -0.309 local terms energy: -244.973853 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -70.115 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -757.024714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.024714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.024714 (E_RNA) where: Base-Base interactions energy: -525.198 where: short stacking energy: -216.745 Base-Backbone interact. energy: 2.432 local terms energy: -234.258256 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -65.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -479.069892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.069892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.069892 (E_RNA) where: Base-Base interactions energy: -282.952 where: short stacking energy: -128.936 Base-Backbone interact. energy: 0.522 local terms energy: -196.639802 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -33.326 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -382.723461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.723461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.723461 (E_RNA) where: Base-Base interactions energy: -226.379 where: short stacking energy: -100.039 Base-Backbone interact. energy: -0.336 local terms energy: -156.008949 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -29.301 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -397.320117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.320117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.320117 (E_RNA) where: Base-Base interactions energy: -242.077 where: short stacking energy: -121.130 Base-Backbone interact. energy: 0.352 local terms energy: -155.595284 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -12.582 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -950.944281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.944281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.944281 (E_RNA) where: Base-Base interactions energy: -663.242 where: short stacking energy: -264.712 Base-Backbone interact. energy: -1.531 local terms energy: -286.171798 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -84.495 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -915.857720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.857720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.857720 (E_RNA) where: Base-Base interactions energy: -622.442 where: short stacking energy: -261.872 Base-Backbone interact. energy: 3.136 local terms energy: -296.551920 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -83.914 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -878.659494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.659494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.659494 (E_RNA) where: Base-Base interactions energy: -614.323 where: short stacking energy: -246.474 Base-Backbone interact. energy: -1.260 local terms energy: -263.076430 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -794.302443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.302443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.302443 (E_RNA) where: Base-Base interactions energy: -557.470 where: short stacking energy: -248.707 Base-Backbone interact. energy: -0.234 local terms energy: -236.598851 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -70.350 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -777.107074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.107074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.107074 (E_RNA) where: Base-Base interactions energy: -521.627 where: short stacking energy: -223.497 Base-Backbone interact. energy: -0.522 local terms energy: -254.958717 where: bonds (distance) C4'-P energy: -51.534 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -66.758 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -761.702597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.702597 (E_RNA) where: Base-Base interactions energy: -522.209 where: short stacking energy: -220.810 Base-Backbone interact. energy: -0.444 local terms energy: -239.049790 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -66.239 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -759.046631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.046631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.046631 (E_RNA) where: Base-Base interactions energy: -515.112 where: short stacking energy: -215.588 Base-Backbone interact. energy: 0.874 local terms energy: -244.808008 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -62.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -457.748458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.748458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.748458 (E_RNA) where: Base-Base interactions energy: -265.308 where: short stacking energy: -109.577 Base-Backbone interact. energy: 4.040 local terms energy: -196.480478 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -404.278651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.278651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.278651 (E_RNA) where: Base-Base interactions energy: -231.743 where: short stacking energy: -93.263 Base-Backbone interact. energy: -1.721 local terms energy: -170.814718 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -10.747 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -396.389866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.389866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.389866 (E_RNA) where: Base-Base interactions energy: -235.116 where: short stacking energy: -105.141 Base-Backbone interact. energy: 0.486 local terms energy: -161.760441 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -12.700 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: 362 Temperature: 0.900000 Total energy: -942.018563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.018563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.018563 (E_RNA) where: Base-Base interactions energy: -656.343 where: short stacking energy: -259.231 Base-Backbone interact. energy: -0.038 local terms energy: -285.637266 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -84.884 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -919.260888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.260888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.260888 (E_RNA) where: Base-Base interactions energy: -640.509 where: short stacking energy: -253.273 Base-Backbone interact. energy: 0.539 local terms energy: -279.290797 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -79.686 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -908.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.856504 (E_RNA) where: Base-Base interactions energy: -641.068 where: short stacking energy: -270.287 Base-Backbone interact. energy: 0.724 local terms energy: -268.512769 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -80.773 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -807.713891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.713891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.713891 (E_RNA) where: Base-Base interactions energy: -557.578 where: short stacking energy: -225.768 Base-Backbone interact. energy: -0.983 local terms energy: -249.152806 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -66.759 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -793.930236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.930236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.930236 (E_RNA) where: Base-Base interactions energy: -539.481 where: short stacking energy: -225.112 Base-Backbone interact. energy: 0.822 local terms energy: -255.270849 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -70.642 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -746.217012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.217012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.217012 (E_RNA) where: Base-Base interactions energy: -520.755 where: short stacking energy: -221.356 Base-Backbone interact. energy: -0.498 local terms energy: -224.964368 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -66.517 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: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -742.817982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.817982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.817982 (E_RNA) where: Base-Base interactions energy: -501.916 where: short stacking energy: -205.527 Base-Backbone interact. energy: 0.019 local terms energy: -240.921664 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -442.668806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.668806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.668806 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -111.286 Base-Backbone interact. energy: -1.681 local terms energy: -179.052577 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -22.036 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -392.369098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.369098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.369098 (E_RNA) where: Base-Base interactions energy: -221.758 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.175 local terms energy: -170.436102 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -393.270940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.270940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.270940 (E_RNA) where: Base-Base interactions energy: -234.829 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.346 local terms energy: -158.095285 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -938.001697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.001697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.001697 (E_RNA) where: Base-Base interactions energy: -656.386 where: short stacking energy: -265.682 Base-Backbone interact. energy: -0.828 local terms energy: -280.787351 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -85.572 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -918.977537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.977537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.977537 (E_RNA) where: Base-Base interactions energy: -639.990 where: short stacking energy: -268.379 Base-Backbone interact. energy: 4.127 local terms energy: -283.115272 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -80.200 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -882.245995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.245995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.245995 (E_RNA) where: Base-Base interactions energy: -603.486 where: short stacking energy: -242.644 Base-Backbone interact. energy: 1.642 local terms energy: -280.402928 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -836.861419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.861419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.861419 (E_RNA) where: Base-Base interactions energy: -564.474 where: short stacking energy: -252.285 Base-Backbone interact. energy: -0.313 local terms energy: -272.074690 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -791.668252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.668252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.668252 (E_RNA) where: Base-Base interactions energy: -550.984 where: short stacking energy: -235.243 Base-Backbone interact. energy: -0.591 local terms energy: -240.093625 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -70.097 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -716.033742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.033742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.033742 (E_RNA) where: Base-Base interactions energy: -485.804 where: short stacking energy: -191.938 Base-Backbone interact. energy: -1.407 local terms energy: -228.823136 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -726.581575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.581575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.581575 (E_RNA) where: Base-Base interactions energy: -497.359 where: short stacking energy: -210.457 Base-Backbone interact. energy: -0.621 local terms energy: -228.601660 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -67.031 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -419.662674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.662674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.662674 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.297 local terms energy: -186.190213 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -25.037 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: 363 Temperature: 1.300000 Total energy: -404.767636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.767636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.767636 (E_RNA) where: Base-Base interactions energy: -232.015 where: short stacking energy: -103.649 Base-Backbone interact. energy: 0.058 local terms energy: -172.810530 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -388.582170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.582170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.582170 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -118.492 Base-Backbone interact. energy: -1.290 local terms energy: -143.027418 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -11.012 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -913.655938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.655938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.655938 (E_RNA) where: Base-Base interactions energy: -632.591 where: short stacking energy: -261.222 Base-Backbone interact. energy: -0.928 local terms energy: -280.137380 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -930.298872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.298872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.298872 (E_RNA) where: Base-Base interactions energy: -644.554 where: short stacking energy: -259.921 Base-Backbone interact. energy: -1.559 local terms energy: -284.186182 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -84.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -876.421720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.421720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.421720 (E_RNA) where: Base-Base interactions energy: -605.653 where: short stacking energy: -247.328 Base-Backbone interact. energy: 1.375 local terms energy: -272.143709 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -80.491 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: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -802.627836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.627836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.627836 (E_RNA) where: Base-Base interactions energy: -551.378 where: short stacking energy: -226.552 Base-Backbone interact. energy: 0.153 local terms energy: -251.402959 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -68.933 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: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -779.863454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.863454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.863454 (E_RNA) where: Base-Base interactions energy: -537.251 where: short stacking energy: -237.259 Base-Backbone interact. energy: -0.358 local terms energy: -242.254603 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -71.468 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -731.231651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.231651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.231651 (E_RNA) where: Base-Base interactions energy: -504.633 where: short stacking energy: -210.340 Base-Backbone interact. energy: -2.065 local terms energy: -224.534148 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -54.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -753.701843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.701843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.701843 (E_RNA) where: Base-Base interactions energy: -496.299 where: short stacking energy: -222.922 Base-Backbone interact. energy: 1.061 local terms energy: -258.463100 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -413.741872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.741872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.741872 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -98.889 Base-Backbone interact. energy: -1.886 local terms energy: -179.661788 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -5.669 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -435.534323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.534323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.534323 (E_RNA) where: Base-Base interactions energy: -234.734 where: short stacking energy: -101.484 Base-Backbone interact. energy: -1.117 local terms energy: -199.683013 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -22.487 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -419.138922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.138922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.138922 (E_RNA) where: Base-Base interactions energy: -254.578 where: short stacking energy: -122.584 Base-Backbone interact. energy: 1.714 local terms energy: -166.274440 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -14.126 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -924.754618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.754618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.754618 (E_RNA) where: Base-Base interactions energy: -641.096 where: short stacking energy: -256.626 Base-Backbone interact. energy: 2.664 local terms energy: -286.322313 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -76.298 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -925.076694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.076694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.076694 (E_RNA) where: Base-Base interactions energy: -646.680 where: short stacking energy: -246.325 Base-Backbone interact. energy: -1.458 local terms energy: -276.938536 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -81.384 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -865.989876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.989876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.989876 (E_RNA) where: Base-Base interactions energy: -624.539 where: short stacking energy: -261.333 Base-Backbone interact. energy: -0.494 local terms energy: -240.956622 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -72.554 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -830.614571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.614571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.614571 (E_RNA) where: Base-Base interactions energy: -570.784 where: short stacking energy: -234.019 Base-Backbone interact. energy: -0.325 local terms energy: -259.505734 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -74.956 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -795.047512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.047512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.047512 (E_RNA) where: Base-Base interactions energy: -539.145 where: short stacking energy: -222.615 Base-Backbone interact. energy: -1.105 local terms energy: -254.797534 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -745.137039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.137039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.137039 (E_RNA) where: Base-Base interactions energy: -509.891 where: short stacking energy: -210.050 Base-Backbone interact. energy: -0.456 local terms energy: -234.790660 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -75.156 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -755.091345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.091345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.091345 (E_RNA) where: Base-Base interactions energy: -530.597 where: short stacking energy: -211.069 Base-Backbone interact. energy: -0.883 local terms energy: -223.611320 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -60.436 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -466.829161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.829161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.829161 (E_RNA) where: Base-Base interactions energy: -261.977 where: short stacking energy: -130.388 Base-Backbone interact. energy: 0.919 local terms energy: -205.770906 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -413.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.552822 (E_RNA) where: Base-Base interactions energy: -239.462 where: short stacking energy: -114.765 Base-Backbone interact. energy: -1.203 local terms energy: -172.887218 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -400.235367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.235367 (E_RNA) where: Base-Base interactions energy: -237.568 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.809 local terms energy: -161.858403 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -10.224 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -939.043279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.043279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.043279 (E_RNA) where: Base-Base interactions energy: -640.940 where: short stacking energy: -261.841 Base-Backbone interact. energy: -1.823 local terms energy: -296.279776 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -87.837 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -906.944436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.944436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.944436 (E_RNA) where: Base-Base interactions energy: -632.362 where: short stacking energy: -246.651 Base-Backbone interact. energy: -0.515 local terms energy: -274.066519 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -77.193 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -862.187921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.187921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.187921 (E_RNA) where: Base-Base interactions energy: -605.671 where: short stacking energy: -248.970 Base-Backbone interact. energy: -0.297 local terms energy: -256.220458 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -827.306042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.306042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.306042 (E_RNA) where: Base-Base interactions energy: -562.059 where: short stacking energy: -229.387 Base-Backbone interact. energy: -0.440 local terms energy: -264.807169 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -793.954218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.954218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.954218 (E_RNA) where: Base-Base interactions energy: -536.608 where: short stacking energy: -226.224 Base-Backbone interact. energy: -0.908 local terms energy: -256.438544 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -77.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -754.161291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.161291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.161291 (E_RNA) where: Base-Base interactions energy: -516.526 where: short stacking energy: -215.359 Base-Backbone interact. energy: -1.049 local terms energy: -236.585589 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -52.800 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -712.868897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.868897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.868897 (E_RNA) where: Base-Base interactions energy: -482.496 where: short stacking energy: -206.532 Base-Backbone interact. energy: 3.125 local terms energy: -233.497845 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -447.259961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.259961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.259961 (E_RNA) where: Base-Base interactions energy: -266.814 where: short stacking energy: -123.022 Base-Backbone interact. energy: -0.362 local terms energy: -180.083812 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -25.552 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -405.707389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.707389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.707389 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -113.705 Base-Backbone interact. energy: 1.865 local terms energy: -166.237884 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -13.435 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -362.323797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.323797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.323797 (E_RNA) where: Base-Base interactions energy: -218.781 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.061 local terms energy: -143.481026 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -22.379 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -943.039596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.039596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.039596 (E_RNA) where: Base-Base interactions energy: -646.661 where: short stacking energy: -273.193 Base-Backbone interact. energy: -0.256 local terms energy: -296.122024 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -86.142 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -915.084213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.084213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.084213 (E_RNA) where: Base-Base interactions energy: -641.904 where: short stacking energy: -261.942 Base-Backbone interact. energy: 1.178 local terms energy: -274.358133 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -79.031 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -868.638751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.638751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.638751 (E_RNA) where: Base-Base interactions energy: -604.989 where: short stacking energy: -241.920 Base-Backbone interact. energy: -0.020 local terms energy: -263.629891 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -66.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -825.927691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.927691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.927691 (E_RNA) where: Base-Base interactions energy: -563.602 where: short stacking energy: -234.848 Base-Backbone interact. energy: -0.052 local terms energy: -262.273740 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -798.286475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.286475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.286475 (E_RNA) where: Base-Base interactions energy: -558.233 where: short stacking energy: -238.854 Base-Backbone interact. energy: -0.347 local terms energy: -239.706399 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -754.691677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.691677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.691677 (E_RNA) where: Base-Base interactions energy: -511.878 where: short stacking energy: -212.030 Base-Backbone interact. energy: 0.589 local terms energy: -243.402454 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -726.358403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.358403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.358403 (E_RNA) where: Base-Base interactions energy: -498.152 where: short stacking energy: -207.739 Base-Backbone interact. energy: -0.713 local terms energy: -227.493213 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -60.567 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -458.780130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.780130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.780130 (E_RNA) where: Base-Base interactions energy: -266.801 where: short stacking energy: -122.669 Base-Backbone interact. energy: 2.068 local terms energy: -194.047359 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -21.564 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: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -476.600012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.600012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600012 (E_RNA) where: Base-Base interactions energy: -305.432 where: short stacking energy: -127.387 Base-Backbone interact. energy: 1.288 local terms energy: -172.455449 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -32.350 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -368.926661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.926661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.926661 (E_RNA) where: Base-Base interactions energy: -211.081 where: short stacking energy: -102.283 Base-Backbone interact. energy: 9.398 local terms energy: -167.243030 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -9.729 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -941.012529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.012529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.012529 (E_RNA) where: Base-Base interactions energy: -659.108 where: short stacking energy: -258.923 Base-Backbone interact. energy: -1.656 local terms energy: -280.248618 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -86.472 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -922.744656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.744656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.744656 (E_RNA) where: Base-Base interactions energy: -632.252 where: short stacking energy: -266.621 Base-Backbone interact. energy: 0.074 local terms energy: -290.567422 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -81.058 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -856.764864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.764864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.764864 (E_RNA) where: Base-Base interactions energy: -596.934 where: short stacking energy: -246.037 Base-Backbone interact. energy: -0.561 local terms energy: -259.269892 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -64.335 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: 368 Temperature: 1.050000 Total energy: -826.732410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.732410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.732410 (E_RNA) where: Base-Base interactions energy: -573.449 where: short stacking energy: -239.201 Base-Backbone interact. energy: 3.224 local terms energy: -256.506849 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -73.073 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -793.950409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.950409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.950409 (E_RNA) where: Base-Base interactions energy: -541.982 where: short stacking energy: -222.087 Base-Backbone interact. energy: -0.522 local terms energy: -251.446148 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -768.411256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.411256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.411256 (E_RNA) where: Base-Base interactions energy: -527.132 where: short stacking energy: -227.136 Base-Backbone interact. energy: -0.128 local terms energy: -241.150513 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -757.007551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.007551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.007551 (E_RNA) where: Base-Base interactions energy: -508.151 where: short stacking energy: -223.321 Base-Backbone interact. energy: 1.907 local terms energy: -250.763636 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -76.439 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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -447.192933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.192933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.192933 (E_RNA) where: Base-Base interactions energy: -263.520 where: short stacking energy: -130.594 Base-Backbone interact. energy: -1.243 local terms energy: -182.430559 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -23.631 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -520.250709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.250709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.250709 (E_RNA) where: Base-Base interactions energy: -324.448 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.697 local terms energy: -195.105590 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -37.380 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -401.495462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.495462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.495462 (E_RNA) where: Base-Base interactions energy: -229.626 where: short stacking energy: -113.761 Base-Backbone interact. energy: 0.511 local terms energy: -172.380278 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -942.944064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.944064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.944064 (E_RNA) where: Base-Base interactions energy: -651.624 where: short stacking energy: -262.497 Base-Backbone interact. energy: -2.492 local terms energy: -288.827708 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -83.316 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: 369 Temperature: 0.950000 Total energy: -900.534346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.534346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.534346 (E_RNA) where: Base-Base interactions energy: -610.493 where: short stacking energy: -242.677 Base-Backbone interact. energy: 0.139 local terms energy: -290.180438 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -79.072 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -861.616539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.616539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.616539 (E_RNA) where: Base-Base interactions energy: -588.146 where: short stacking energy: -244.550 Base-Backbone interact. energy: 3.436 local terms energy: -276.906471 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -75.936 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -834.885777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.885777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.885777 (E_RNA) where: Base-Base interactions energy: -592.971 where: short stacking energy: -246.359 Base-Backbone interact. energy: 0.277 local terms energy: -242.191618 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -798.867871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.867871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.867871 (E_RNA) where: Base-Base interactions energy: -539.882 where: short stacking energy: -221.839 Base-Backbone interact. energy: -0.432 local terms energy: -258.553443 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -766.590785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.590785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.590785 (E_RNA) where: Base-Base interactions energy: -518.445 where: short stacking energy: -212.397 Base-Backbone interact. energy: -0.551 local terms energy: -247.595620 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -66.458 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -753.518911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.518911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.518911 (E_RNA) where: Base-Base interactions energy: -515.437 where: short stacking energy: -209.844 Base-Backbone interact. energy: -0.930 local terms energy: -237.151524 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -63.150 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -550.232067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.232067 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.417 local terms energy: -224.384672 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -432.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.641910 (E_RNA) where: Base-Base interactions energy: -245.955 where: short stacking energy: -107.317 Base-Backbone interact. energy: 1.076 local terms energy: -187.763055 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -389.584939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584939 (E_RNA) where: Base-Base interactions energy: -228.949 where: short stacking energy: -108.622 Base-Backbone interact. energy: -0.321 local terms energy: -160.314836 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -22.230 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: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -951.406756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.406756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.406756 (E_RNA) where: Base-Base interactions energy: -654.697 where: short stacking energy: -274.810 Base-Backbone interact. energy: -1.329 local terms energy: -295.380819 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -86.828 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -895.854931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.854931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.854931 (E_RNA) where: Base-Base interactions energy: -610.711 where: short stacking energy: -239.106 Base-Backbone interact. energy: -0.163 local terms energy: -284.980742 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -74.028 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -871.369923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.369923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.369923 (E_RNA) where: Base-Base interactions energy: -605.454 where: short stacking energy: -245.037 Base-Backbone interact. energy: -0.454 local terms energy: -265.462863 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -844.996603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.996603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.996603 (E_RNA) where: Base-Base interactions energy: -576.493 where: short stacking energy: -245.250 Base-Backbone interact. energy: -0.056 local terms energy: -268.448104 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -74.068 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -803.241525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.241525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.241525 (E_RNA) where: Base-Base interactions energy: -537.489 where: short stacking energy: -227.208 Base-Backbone interact. energy: -0.215 local terms energy: -265.538132 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -60.733 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -767.162911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.162911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.162911 (E_RNA) where: Base-Base interactions energy: -535.717 where: short stacking energy: -214.707 Base-Backbone interact. energy: 0.407 local terms energy: -231.852030 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -749.765822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.765822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.765822 (E_RNA) where: Base-Base interactions energy: -505.590 where: short stacking energy: -218.003 Base-Backbone interact. energy: 1.536 local terms energy: -245.712385 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -546.104910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104910 (E_RNA) where: Base-Base interactions energy: -343.302 where: short stacking energy: -151.425 Base-Backbone interact. energy: -1.166 local terms energy: -201.637247 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -30.464 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: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -461.857319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.857319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.857319 (E_RNA) where: Base-Base interactions energy: -279.408 where: short stacking energy: -137.575 Base-Backbone interact. energy: 0.101 local terms energy: -182.550468 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -25.792 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -358.955950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.955950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.955950 (E_RNA) where: Base-Base interactions energy: -180.768 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.154 local terms energy: -178.033236 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -955.107770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.107770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.107770 (E_RNA) where: Base-Base interactions energy: -666.552 where: short stacking energy: -283.874 Base-Backbone interact. energy: -2.531 local terms energy: -286.025144 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -88.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -907.717529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.717529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.717529 (E_RNA) where: Base-Base interactions energy: -623.570 where: short stacking energy: -244.568 Base-Backbone interact. energy: -0.625 local terms energy: -283.522450 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -78.058 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -849.783108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.783108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.783108 (E_RNA) where: Base-Base interactions energy: -589.566 where: short stacking energy: -228.425 Base-Backbone interact. energy: -1.120 local terms energy: -259.096988 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -802.941959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.941959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.941959 (E_RNA) where: Base-Base interactions energy: -533.349 where: short stacking energy: -227.723 Base-Backbone interact. energy: -0.491 local terms energy: -269.101687 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -71.252 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -832.366869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.366869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.366869 (E_RNA) where: Base-Base interactions energy: -563.381 where: short stacking energy: -244.215 Base-Backbone interact. energy: -1.591 local terms energy: -267.395560 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -79.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -743.378992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.378992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.378992 (E_RNA) where: Base-Base interactions energy: -531.562 where: short stacking energy: -226.480 Base-Backbone interact. energy: -0.792 local terms energy: -211.025546 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -53.964 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -704.698992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.698992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.698992 (E_RNA) where: Base-Base interactions energy: -492.663 where: short stacking energy: -193.542 Base-Backbone interact. energy: -1.041 local terms energy: -210.994948 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -47.017 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -527.989963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.989963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.989963 (E_RNA) where: Base-Base interactions energy: -322.123 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.691 local terms energy: -205.175260 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -462.577289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.577289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.577289 (E_RNA) where: Base-Base interactions energy: -293.058 where: short stacking energy: -125.451 Base-Backbone interact. energy: 0.674 local terms energy: -170.193220 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -387.188254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.188254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.188254 (E_RNA) where: Base-Base interactions energy: -214.635 where: short stacking energy: -121.500 Base-Backbone interact. energy: -1.303 local terms energy: -171.249465 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -943.506384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.506384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.506384 (E_RNA) where: Base-Base interactions energy: -644.526 where: short stacking energy: -265.819 Base-Backbone interact. energy: -1.044 local terms energy: -297.935833 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -87.297 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -935.769227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.769227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.769227 (E_RNA) where: Base-Base interactions energy: -648.205 where: short stacking energy: -265.470 Base-Backbone interact. energy: -1.032 local terms energy: -286.531696 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -78.915 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -879.847647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.847647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.847647 (E_RNA) where: Base-Base interactions energy: -607.046 where: short stacking energy: -243.064 Base-Backbone interact. energy: -0.667 local terms energy: -272.135517 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -837.652252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.652252 (E_RNA) where: Base-Base interactions energy: -569.944 where: short stacking energy: -243.105 Base-Backbone interact. energy: 1.687 local terms energy: -269.395371 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -820.020698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.020698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.020698 (E_RNA) where: Base-Base interactions energy: -563.083 where: short stacking energy: -245.784 Base-Backbone interact. energy: -1.091 local terms energy: -255.847124 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -80.187 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -765.515375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.515375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.515375 (E_RNA) where: Base-Base interactions energy: -536.618 where: short stacking energy: -215.195 Base-Backbone interact. energy: -0.872 local terms energy: -228.026019 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -700.344705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.344705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.344705 (E_RNA) where: Base-Base interactions energy: -461.329 where: short stacking energy: -201.410 Base-Backbone interact. energy: 0.839 local terms energy: -239.854455 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -60.625 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -537.970475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.970475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970475 (E_RNA) where: Base-Base interactions energy: -329.350 where: short stacking energy: -141.070 Base-Backbone interact. energy: 0.582 local terms energy: -209.201947 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -32.838 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -478.081418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081418 (E_RNA) where: Base-Base interactions energy: -276.046 where: short stacking energy: -136.889 Base-Backbone interact. energy: -1.167 local terms energy: -200.868548 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -32.902 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -406.220846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.220846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.220846 (E_RNA) where: Base-Base interactions energy: -242.156 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.685 local terms energy: -163.379802 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -25.418 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -955.889209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.889209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.889209 (E_RNA) where: Base-Base interactions energy: -668.763 where: short stacking energy: -269.179 Base-Backbone interact. energy: -2.788 local terms energy: -284.338152 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -87.370 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -911.902567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.902567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.902567 (E_RNA) where: Base-Base interactions energy: -635.535 where: short stacking energy: -253.330 Base-Backbone interact. energy: -1.434 local terms energy: -274.933275 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -80.776 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: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -892.745007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.745007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.745007 (E_RNA) where: Base-Base interactions energy: -622.545 where: short stacking energy: -247.550 Base-Backbone interact. energy: 3.293 local terms energy: -273.493183 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -76.113 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -839.109299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.109299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.109299 (E_RNA) where: Base-Base interactions energy: -572.026 where: short stacking energy: -241.410 Base-Backbone interact. energy: -0.041 local terms energy: -267.042576 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -76.660 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -794.801878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.801878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.801878 (E_RNA) where: Base-Base interactions energy: -530.348 where: short stacking energy: -221.843 Base-Backbone interact. energy: -0.516 local terms energy: -263.937728 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -73.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -740.104874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.104874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.104874 (E_RNA) where: Base-Base interactions energy: -505.833 where: short stacking energy: -208.194 Base-Backbone interact. energy: -1.281 local terms energy: -232.991182 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -727.189225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.189225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.189225 (E_RNA) where: Base-Base interactions energy: -488.886 where: short stacking energy: -204.591 Base-Backbone interact. energy: -0.439 local terms energy: -237.863534 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -65.376 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -498.688946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.688946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.688946 (E_RNA) where: Base-Base interactions energy: -280.391 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.177 local terms energy: -218.120786 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -32.886 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: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -524.913847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913847 (E_RNA) where: Base-Base interactions energy: -329.357 where: short stacking energy: -142.619 Base-Backbone interact. energy: 2.992 local terms energy: -198.548564 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -31.889 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -365.150886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.150886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.150886 (E_RNA) where: Base-Base interactions energy: -211.929 where: short stacking energy: -103.572 Base-Backbone interact. energy: 0.729 local terms energy: -153.951347 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -1.185 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -950.501230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.501230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.501230 (E_RNA) where: Base-Base interactions energy: -660.904 where: short stacking energy: -268.192 Base-Backbone interact. energy: -2.734 local terms energy: -286.863143 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -81.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -926.389283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.389283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.389283 (E_RNA) where: Base-Base interactions energy: -648.516 where: short stacking energy: -268.976 Base-Backbone interact. energy: -2.701 local terms energy: -275.171624 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -872.422582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.422582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.422582 (E_RNA) where: Base-Base interactions energy: -622.986 where: short stacking energy: -255.261 Base-Backbone interact. energy: -0.949 local terms energy: -248.487682 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -75.975 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -817.261090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.261090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.261090 (E_RNA) where: Base-Base interactions energy: -555.658 where: short stacking energy: -240.420 Base-Backbone interact. energy: -1.633 local terms energy: -259.969509 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -787.844095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.844095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.844095 (E_RNA) where: Base-Base interactions energy: -529.590 where: short stacking energy: -219.764 Base-Backbone interact. energy: -0.161 local terms energy: -258.093787 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -72.594 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -754.768716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.768716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.768716 (E_RNA) where: Base-Base interactions energy: -517.078 where: short stacking energy: -212.745 Base-Backbone interact. energy: -0.876 local terms energy: -236.813755 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -758.253257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.253257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.253257 (E_RNA) where: Base-Base interactions energy: -504.852 where: short stacking energy: -214.212 Base-Backbone interact. energy: 0.219 local terms energy: -253.620155 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -516.856618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.856618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.856618 (E_RNA) where: Base-Base interactions energy: -310.418 where: short stacking energy: -149.954 Base-Backbone interact. energy: -1.266 local terms energy: -205.172047 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -494.520570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.520570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.520570 (E_RNA) where: Base-Base interactions energy: -308.760 where: short stacking energy: -136.346 Base-Backbone interact. energy: -0.283 local terms energy: -185.477817 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -357.190563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.190563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.190563 (E_RNA) where: Base-Base interactions energy: -197.114 where: short stacking energy: -105.014 Base-Backbone interact. energy: -0.722 local terms energy: -159.354264 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -5.013 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -948.398562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.398562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.398562 (E_RNA) where: Base-Base interactions energy: -654.884 where: short stacking energy: -276.726 Base-Backbone interact. energy: -2.378 local terms energy: -291.136989 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -90.149 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -921.295449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.295449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.295449 (E_RNA) where: Base-Base interactions energy: -639.991 where: short stacking energy: -265.610 Base-Backbone interact. energy: -1.024 local terms energy: -280.279711 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -908.388495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.388495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.388495 (E_RNA) where: Base-Base interactions energy: -622.203 where: short stacking energy: -238.163 Base-Backbone interact. energy: -1.790 local terms energy: -284.395616 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -808.414827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.414827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.414827 (E_RNA) where: Base-Base interactions energy: -546.298 where: short stacking energy: -244.761 Base-Backbone interact. energy: -0.217 local terms energy: -261.900388 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -795.132831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.132831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.132831 (E_RNA) where: Base-Base interactions energy: -530.996 where: short stacking energy: -223.419 Base-Backbone interact. energy: 0.731 local terms energy: -264.867746 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -68.413 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -793.562817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.562817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.562817 (E_RNA) where: Base-Base interactions energy: -552.130 where: short stacking energy: -217.473 Base-Backbone interact. energy: -0.061 local terms energy: -241.371188 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -68.156 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -732.375753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.375753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.375753 (E_RNA) where: Base-Base interactions energy: -503.170 where: short stacking energy: -218.795 Base-Backbone interact. energy: 1.176 local terms energy: -230.381326 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -69.241 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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -519.540906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540906 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -153.608 Base-Backbone interact. energy: -1.313 local terms energy: -201.536416 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -42.284 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -515.685903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.685903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685903 (E_RNA) where: Base-Base interactions energy: -314.186 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.271 local terms energy: -201.228615 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -34.971 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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -353.148306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.148306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.148306 (E_RNA) where: Base-Base interactions energy: -197.512 where: short stacking energy: -95.293 Base-Backbone interact. energy: -1.988 local terms energy: -153.648867 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -937.721718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.721718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.721718 (E_RNA) where: Base-Base interactions energy: -654.068 where: short stacking energy: -276.404 Base-Backbone interact. energy: 0.163 local terms energy: -283.816038 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -942.905763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.905763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.905763 (E_RNA) where: Base-Base interactions energy: -663.976 where: short stacking energy: -271.103 Base-Backbone interact. energy: -2.390 local terms energy: -276.539808 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -85.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -884.838722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.838722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.838722 (E_RNA) where: Base-Base interactions energy: -622.272 where: short stacking energy: -256.206 Base-Backbone interact. energy: -1.325 local terms energy: -261.242052 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -68.796 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -827.146080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.146080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.146080 (E_RNA) where: Base-Base interactions energy: -556.410 where: short stacking energy: -231.715 Base-Backbone interact. energy: -0.544 local terms energy: -270.192347 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -72.312 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -776.060297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.060297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.060297 (E_RNA) where: Base-Base interactions energy: -530.999 where: short stacking energy: -206.525 Base-Backbone interact. energy: -0.421 local terms energy: -244.640352 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -63.096 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -743.252536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.252536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.252536 (E_RNA) where: Base-Base interactions energy: -511.568 where: short stacking energy: -209.736 Base-Backbone interact. energy: -0.204 local terms energy: -231.479972 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -773.553443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.553443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.553443 (E_RNA) where: Base-Base interactions energy: -526.216 where: short stacking energy: -219.722 Base-Backbone interact. energy: -0.310 local terms energy: -247.028229 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -477.778984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.778984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.778984 (E_RNA) where: Base-Base interactions energy: -306.780 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.234 local terms energy: -170.764856 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -446.370619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.370619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.370619 (E_RNA) where: Base-Base interactions energy: -279.272 where: short stacking energy: -141.162 Base-Backbone interact. energy: 0.556 local terms energy: -167.654261 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -20.257 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -381.320373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.320373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.320373 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -99.453 Base-Backbone interact. energy: -1.096 local terms energy: -157.597353 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -9.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -941.592424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.592424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.592424 (E_RNA) where: Base-Base interactions energy: -656.033 where: short stacking energy: -266.248 Base-Backbone interact. energy: -0.214 local terms energy: -285.345299 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -82.423 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: 377 Temperature: 0.950000 Total energy: -923.331325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.331325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.331325 (E_RNA) where: Base-Base interactions energy: -648.891 where: short stacking energy: -267.657 Base-Backbone interact. energy: -1.294 local terms energy: -273.145794 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -85.912 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -864.865653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.865653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.865653 (E_RNA) where: Base-Base interactions energy: -604.575 where: short stacking energy: -253.459 Base-Backbone interact. energy: -1.465 local terms energy: -258.825540 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -72.881 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -830.604095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.604095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.604095 (E_RNA) where: Base-Base interactions energy: -578.874 where: short stacking energy: -253.038 Base-Backbone interact. energy: -0.704 local terms energy: -251.026231 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -72.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -805.175118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.175118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.175118 (E_RNA) where: Base-Base interactions energy: -547.201 where: short stacking energy: -239.464 Base-Backbone interact. energy: -0.512 local terms energy: -257.461967 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -72.686 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -796.215036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.215036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.215036 (E_RNA) where: Base-Base interactions energy: -535.440 where: short stacking energy: -218.468 Base-Backbone interact. energy: -0.085 local terms energy: -260.689327 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -76.826 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -706.563582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.563582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.563582 (E_RNA) where: Base-Base interactions energy: -476.779 where: short stacking energy: -201.576 Base-Backbone interact. energy: -0.351 local terms energy: -229.433888 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -516.154864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.154864 (E_RNA) where: Base-Base interactions energy: -327.457 where: short stacking energy: -136.404 Base-Backbone interact. energy: -1.652 local terms energy: -187.046592 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -23.047 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: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -416.616970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.616970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.616970 (E_RNA) where: Base-Base interactions energy: -236.180 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.237 local terms energy: -180.199262 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -26.297 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: 377 Temperature: 1.350000 Total energy: -417.414256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.414256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.414256 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -115.531 Base-Backbone interact. energy: -1.194 local terms energy: -165.852118 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -935.138432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.138432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.138432 (E_RNA) where: Base-Base interactions energy: -659.582 where: short stacking energy: -259.729 Base-Backbone interact. energy: -0.531 local terms energy: -275.025891 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -85.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -932.438126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.438126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.438126 (E_RNA) where: Base-Base interactions energy: -655.767 where: short stacking energy: -284.170 Base-Backbone interact. energy: 0.022 local terms energy: -276.693694 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -89.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -873.182821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.182821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.182821 (E_RNA) where: Base-Base interactions energy: -597.994 where: short stacking energy: -248.514 Base-Backbone interact. energy: 1.977 local terms energy: -277.166048 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -74.348 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -822.294199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.294199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.294199 (E_RNA) where: Base-Base interactions energy: -553.871 where: short stacking energy: -248.187 Base-Backbone interact. energy: -0.669 local terms energy: -267.753520 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -804.332230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.332230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.332230 (E_RNA) where: Base-Base interactions energy: -550.927 where: short stacking energy: -242.442 Base-Backbone interact. energy: 0.498 local terms energy: -253.903704 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -74.828 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: 378 Temperature: 1.150000 Total energy: -813.988693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.988693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.988693 (E_RNA) where: Base-Base interactions energy: -548.100 where: short stacking energy: -239.271 Base-Backbone interact. energy: -0.996 local terms energy: -264.893318 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -76.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -693.558374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.558374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.558374 (E_RNA) where: Base-Base interactions energy: -458.810 where: short stacking energy: -197.740 Base-Backbone interact. energy: -0.911 local terms energy: -233.836971 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -504.525030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.525030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.525030 (E_RNA) where: Base-Base interactions energy: -318.317 where: short stacking energy: -145.853 Base-Backbone interact. energy: 0.666 local terms energy: -186.873726 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -30.640 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -413.966515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.966515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.966515 (E_RNA) where: Base-Base interactions energy: -227.597 where: short stacking energy: -110.223 Base-Backbone interact. energy: -1.130 local terms energy: -185.239688 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -415.067645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.067645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.067645 (E_RNA) where: Base-Base interactions energy: -241.674 where: short stacking energy: -130.459 Base-Backbone interact. energy: -0.823 local terms energy: -172.570623 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -936.538699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.538699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.538699 (E_RNA) where: Base-Base interactions energy: -648.153 where: short stacking energy: -256.281 Base-Backbone interact. energy: 0.801 local terms energy: -289.186143 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -82.965 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: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -897.910579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.910579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.910579 (E_RNA) where: Base-Base interactions energy: -633.704 where: short stacking energy: -252.469 Base-Backbone interact. energy: -1.787 local terms energy: -262.419410 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -75.262 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: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -904.496595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.496595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.496595 (E_RNA) where: Base-Base interactions energy: -634.057 where: short stacking energy: -256.401 Base-Backbone interact. energy: -1.173 local terms energy: -269.266465 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -81.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -838.674896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.674896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.674896 (E_RNA) where: Base-Base interactions energy: -573.078 where: short stacking energy: -246.043 Base-Backbone interact. energy: 0.814 local terms energy: -266.410987 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -817.287352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.287352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.287352 (E_RNA) where: Base-Base interactions energy: -563.010 where: short stacking energy: -238.968 Base-Backbone interact. energy: -0.925 local terms energy: -253.352099 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -77.700 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -780.887513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.887513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.887513 (E_RNA) where: Base-Base interactions energy: -513.071 where: short stacking energy: -224.534 Base-Backbone interact. energy: -0.331 local terms energy: -267.485034 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -662.743009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.743009 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -181.405 Base-Backbone interact. energy: -0.363 local terms energy: -232.054011 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -502.802775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802775 (E_RNA) where: Base-Base interactions energy: -325.718 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.825 local terms energy: -176.259836 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -417.881575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.881575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881575 (E_RNA) where: Base-Base interactions energy: -229.739 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.911 local terms energy: -187.231509 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -400.956955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.956955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.956955 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -113.320 Base-Backbone interact. energy: 3.400 local terms energy: -180.762118 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -17.372 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -935.349765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.349765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.349765 (E_RNA) where: Base-Base interactions energy: -654.214 where: short stacking energy: -260.548 Base-Backbone interact. energy: -0.864 local terms energy: -280.272358 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -80.167 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -869.915806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.915806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.915806 (E_RNA) where: Base-Base interactions energy: -608.263 where: short stacking energy: -254.726 Base-Backbone interact. energy: -1.493 local terms energy: -260.159844 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -75.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -886.833311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.833311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.833311 (E_RNA) where: Base-Base interactions energy: -620.728 where: short stacking energy: -265.651 Base-Backbone interact. energy: -2.119 local terms energy: -263.986119 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -826.998070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.998070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.998070 (E_RNA) where: Base-Base interactions energy: -562.984 where: short stacking energy: -241.970 Base-Backbone interact. energy: 0.896 local terms energy: -264.909734 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -75.485 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -818.949709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.949709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.949709 (E_RNA) where: Base-Base interactions energy: -562.207 where: short stacking energy: -242.083 Base-Backbone interact. energy: 0.235 local terms energy: -256.976756 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -71.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -775.465994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.465994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.465994 (E_RNA) where: Base-Base interactions energy: -525.752 where: short stacking energy: -220.497 Base-Backbone interact. energy: 0.925 local terms energy: -250.638973 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -693.845305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.845305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.845305 (E_RNA) where: Base-Base interactions energy: -466.149 where: short stacking energy: -185.813 Base-Backbone interact. energy: -0.380 local terms energy: -227.315633 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -531.143172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.143172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143172 (E_RNA) where: Base-Base interactions energy: -343.890 where: short stacking energy: -159.099 Base-Backbone interact. energy: 0.207 local terms energy: -187.460445 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -415.955983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.955983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.955983 (E_RNA) where: Base-Base interactions energy: -245.263 where: short stacking energy: -116.241 Base-Backbone interact. energy: -1.601 local terms energy: -169.092130 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -366.052531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.052531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.052531 (E_RNA) where: Base-Base interactions energy: -209.500 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.298 local terms energy: -156.254407 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -928.558024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.558024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.558024 (E_RNA) where: Base-Base interactions energy: -640.479 where: short stacking energy: -268.887 Base-Backbone interact. energy: -1.961 local terms energy: -286.117972 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -80.965 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -923.527044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.527044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.527044 (E_RNA) where: Base-Base interactions energy: -637.997 where: short stacking energy: -269.953 Base-Backbone interact. energy: 1.022 local terms energy: -286.551601 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -88.166 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -849.926886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.926886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.926886 (E_RNA) where: Base-Base interactions energy: -582.630 where: short stacking energy: -229.951 Base-Backbone interact. energy: -1.950 local terms energy: -265.347335 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -813.109320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.109320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.109320 (E_RNA) where: Base-Base interactions energy: -552.429 where: short stacking energy: -241.890 Base-Backbone interact. energy: 0.700 local terms energy: -261.380264 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -68.141 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -811.514315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.514315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.514315 (E_RNA) where: Base-Base interactions energy: -546.201 where: short stacking energy: -227.958 Base-Backbone interact. energy: -0.971 local terms energy: -264.342473 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -74.138 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: 381 Temperature: 1.150000 Total energy: -787.668156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.668156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.668156 (E_RNA) where: Base-Base interactions energy: -527.296 where: short stacking energy: -215.727 Base-Backbone interact. energy: -0.092 local terms energy: -260.280872 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -68.575 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -689.236802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.236802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.236802 (E_RNA) where: Base-Base interactions energy: -473.786 where: short stacking energy: -214.057 Base-Backbone interact. energy: 0.202 local terms energy: -215.653014 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -59.543 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: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -522.981267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.981267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.981267 (E_RNA) where: Base-Base interactions energy: -339.047 where: short stacking energy: -135.202 Base-Backbone interact. energy: -0.148 local terms energy: -183.785397 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -28.744 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -391.911505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.911505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.911505 (E_RNA) where: Base-Base interactions energy: -215.297 where: short stacking energy: -98.272 Base-Backbone interact. energy: 1.474 local terms energy: -178.088592 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -341.789227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.789227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.789227 (E_RNA) where: Base-Base interactions energy: -187.639 where: short stacking energy: -92.323 Base-Backbone interact. energy: -0.681 local terms energy: -153.468976 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -18.319 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -941.882081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.882081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.882081 (E_RNA) where: Base-Base interactions energy: -658.080 where: short stacking energy: -260.645 Base-Backbone interact. energy: -1.647 local terms energy: -282.155220 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -78.391 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: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -934.764455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.764455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.764455 (E_RNA) where: Base-Base interactions energy: -651.738 where: short stacking energy: -271.020 Base-Backbone interact. energy: 0.374 local terms energy: -283.400496 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -85.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -836.624419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.624419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.624419 (E_RNA) where: Base-Base interactions energy: -578.992 where: short stacking energy: -246.665 Base-Backbone interact. energy: -0.225 local terms energy: -257.407807 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -74.803 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -850.213173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.213173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.213173 (E_RNA) where: Base-Base interactions energy: -580.759 where: short stacking energy: -247.846 Base-Backbone interact. energy: -1.753 local terms energy: -267.701233 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -74.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -787.974508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.974508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.974508 (E_RNA) where: Base-Base interactions energy: -534.922 where: short stacking energy: -221.503 Base-Backbone interact. energy: -0.744 local terms energy: -252.308346 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -65.607 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -773.988324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.988324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.988324 (E_RNA) where: Base-Base interactions energy: -538.013 where: short stacking energy: -232.083 Base-Backbone interact. energy: 0.795 local terms energy: -236.770228 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -73.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -711.897315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.897315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.897315 (E_RNA) where: Base-Base interactions energy: -492.258 where: short stacking energy: -203.548 Base-Backbone interact. energy: 2.106 local terms energy: -221.744715 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -520.501913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.501913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501913 (E_RNA) where: Base-Base interactions energy: -326.106 where: short stacking energy: -141.975 Base-Backbone interact. energy: -1.505 local terms energy: -192.890831 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -388.788461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.788461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.788461 (E_RNA) where: Base-Base interactions energy: -220.094 where: short stacking energy: -96.210 Base-Backbone interact. energy: -1.159 local terms energy: -167.535788 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -19.792 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -330.841091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.841091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.841091 (E_RNA) where: Base-Base interactions energy: -170.678 where: short stacking energy: -97.179 Base-Backbone interact. energy: 0.324 local terms energy: -160.486976 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -2.670 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -950.957028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.957028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.957028 (E_RNA) where: Base-Base interactions energy: -654.519 where: short stacking energy: -270.478 Base-Backbone interact. energy: -1.863 local terms energy: -294.574439 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -44.847 tors. eta vs tors. theta energy: -80.236 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: 383 Temperature: 0.950000 Total energy: -939.883834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.883834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.883834 (E_RNA) where: Base-Base interactions energy: -647.195 where: short stacking energy: -276.167 Base-Backbone interact. energy: -1.297 local terms energy: -291.391620 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -89.319 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: 383 Temperature: 1.000000 Total energy: -850.034346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.034346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.034346 (E_RNA) where: Base-Base interactions energy: -596.105 where: short stacking energy: -266.976 Base-Backbone interact. energy: -0.317 local terms energy: -253.611942 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -820.730054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.730054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.730054 (E_RNA) where: Base-Base interactions energy: -565.404 where: short stacking energy: -233.936 Base-Backbone interact. energy: -1.391 local terms energy: -253.935786 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -71.023 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -820.306595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.306595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.306595 (E_RNA) where: Base-Base interactions energy: -567.761 where: short stacking energy: -246.277 Base-Backbone interact. energy: 5.484 local terms energy: -258.029371 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -78.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -806.351385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.351385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.351385 (E_RNA) where: Base-Base interactions energy: -557.334 where: short stacking energy: -251.287 Base-Backbone interact. energy: -0.610 local terms energy: -248.407049 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -76.861 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: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -720.778689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.778689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.778689 (E_RNA) where: Base-Base interactions energy: -503.939 where: short stacking energy: -211.355 Base-Backbone interact. energy: -1.723 local terms energy: -215.116558 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -46.732 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: 383 Temperature: 1.250000 Total energy: -548.012312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.012312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.012312 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.520 local terms energy: -194.525755 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -39.953 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: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -405.628277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.628277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.628277 (E_RNA) where: Base-Base interactions energy: -228.572 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.636 local terms energy: -176.420948 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -53.164 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -20.848 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -314.586054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.586054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.586054 (E_RNA) where: Base-Base interactions energy: -173.247 where: short stacking energy: -85.285 Base-Backbone interact. energy: 2.183 local terms energy: -143.522136 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -959.927373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.927373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.927373 (E_RNA) where: Base-Base interactions energy: -669.308 where: short stacking energy: -279.046 Base-Backbone interact. energy: -0.240 local terms energy: -290.379620 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -952.236604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.236604 (E_RNA) where: Base-Base interactions energy: -669.747 where: short stacking energy: -280.784 Base-Backbone interact. energy: -2.194 local terms energy: -280.295697 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -83.923 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -853.822639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.822639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.822639 (E_RNA) where: Base-Base interactions energy: -575.472 where: short stacking energy: -253.978 Base-Backbone interact. energy: -1.332 local terms energy: -277.018130 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -76.491 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: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -819.301916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.301916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.301916 (E_RNA) where: Base-Base interactions energy: -550.455 where: short stacking energy: -233.414 Base-Backbone interact. energy: 2.624 local terms energy: -271.471312 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -71.359 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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -821.653713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.653713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.653713 (E_RNA) where: Base-Base interactions energy: -559.265 where: short stacking energy: -239.634 Base-Backbone interact. energy: -0.175 local terms energy: -262.213352 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -77.962 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -784.686927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.686927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.686927 (E_RNA) where: Base-Base interactions energy: -549.173 where: short stacking energy: -218.665 Base-Backbone interact. energy: -1.522 local terms energy: -233.992580 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -743.532771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.532771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.532771 (E_RNA) where: Base-Base interactions energy: -505.380 where: short stacking energy: -227.317 Base-Backbone interact. energy: 2.136 local terms energy: -240.289319 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -569.299690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.299690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299690 (E_RNA) where: Base-Base interactions energy: -355.332 where: short stacking energy: -150.875 Base-Backbone interact. energy: 0.490 local terms energy: -214.457724 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -36.625 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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -390.518811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.518811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518811 (E_RNA) where: Base-Base interactions energy: -224.555 where: short stacking energy: -103.795 Base-Backbone interact. energy: -1.519 local terms energy: -164.444501 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -385.223998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223998 (E_RNA) where: Base-Base interactions energy: -215.495 where: short stacking energy: -100.302 Base-Backbone interact. energy: -1.320 local terms energy: -168.409176 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -14.662 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -941.318473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.318473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.318473 (E_RNA) where: Base-Base interactions energy: -650.222 where: short stacking energy: -269.748 Base-Backbone interact. energy: -2.087 local terms energy: -289.009384 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -85.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -911.211735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.211735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.211735 (E_RNA) where: Base-Base interactions energy: -629.449 where: short stacking energy: -250.786 Base-Backbone interact. energy: -0.505 local terms energy: -281.257617 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -828.935649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.935649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.935649 (E_RNA) where: Base-Base interactions energy: -573.508 where: short stacking energy: -244.559 Base-Backbone interact. energy: 0.653 local terms energy: -256.080882 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -71.009 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -828.092696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.092696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.092696 (E_RNA) where: Base-Base interactions energy: -561.252 where: short stacking energy: -248.986 Base-Backbone interact. energy: 0.485 local terms energy: -267.325308 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -77.946 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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -809.798494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.798494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.798494 (E_RNA) where: Base-Base interactions energy: -565.522 where: short stacking energy: -237.325 Base-Backbone interact. energy: -0.328 local terms energy: -243.947877 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -72.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -771.841025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.841025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.841025 (E_RNA) where: Base-Base interactions energy: -529.662 where: short stacking energy: -209.937 Base-Backbone interact. energy: -1.243 local terms energy: -240.936341 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -752.992614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.992614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.992614 (E_RNA) where: Base-Base interactions energy: -541.099 where: short stacking energy: -207.255 Base-Backbone interact. energy: 0.408 local terms energy: -212.301529 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -543.731182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.731182 (E_RNA) where: Base-Base interactions energy: -332.931 where: short stacking energy: -146.260 Base-Backbone interact. energy: -1.300 local terms energy: -209.500393 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -374.083756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.083756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.083756 (E_RNA) where: Base-Base interactions energy: -216.813 where: short stacking energy: -114.120 Base-Backbone interact. energy: 0.976 local terms energy: -158.246444 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -14.667 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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -353.547669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.547669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.547669 (E_RNA) where: Base-Base interactions energy: -197.849 where: short stacking energy: -89.450 Base-Backbone interact. energy: 0.153 local terms energy: -155.851392 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -935.274702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.274702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.274702 (E_RNA) where: Base-Base interactions energy: -642.242 where: short stacking energy: -256.873 Base-Backbone interact. energy: -0.653 local terms energy: -292.379774 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -85.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -915.531232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.531232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.531232 (E_RNA) where: Base-Base interactions energy: -642.389 where: short stacking energy: -254.852 Base-Backbone interact. energy: -0.222 local terms energy: -272.920463 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -831.620548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.620548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.620548 (E_RNA) where: Base-Base interactions energy: -569.895 where: short stacking energy: -239.259 Base-Backbone interact. energy: -0.376 local terms energy: -261.349847 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -78.550 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: 386 Temperature: 1.050000 Total energy: -858.120000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.120000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.120000 (E_RNA) where: Base-Base interactions energy: -579.799 where: short stacking energy: -252.744 Base-Backbone interact. energy: -0.095 local terms energy: -278.225495 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -45.783 tors. eta vs tors. theta energy: -79.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -789.512654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.512654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.512654 (E_RNA) where: Base-Base interactions energy: -545.759 where: short stacking energy: -224.502 Base-Backbone interact. energy: -0.540 local terms energy: -243.213591 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -75.211 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -767.374653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.374653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.374653 (E_RNA) where: Base-Base interactions energy: -525.768 where: short stacking energy: -226.601 Base-Backbone interact. energy: -0.114 local terms energy: -241.493317 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -73.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -756.132679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.132679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.132679 (E_RNA) where: Base-Base interactions energy: -524.634 where: short stacking energy: -204.229 Base-Backbone interact. energy: -2.234 local terms energy: -229.264467 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -508.998634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.998634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998634 (E_RNA) where: Base-Base interactions energy: -321.285 where: short stacking energy: -138.692 Base-Backbone interact. energy: -1.323 local terms energy: -186.390131 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -410.957936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.957936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.957936 (E_RNA) where: Base-Base interactions energy: -227.785 where: short stacking energy: -129.403 Base-Backbone interact. energy: 3.465 local terms energy: -186.637436 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -25.162 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -369.623939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.623939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.623939 (E_RNA) where: Base-Base interactions energy: -209.574 where: short stacking energy: -110.830 Base-Backbone interact. energy: 0.731 local terms energy: -160.780204 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -942.067439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.067439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.067439 (E_RNA) where: Base-Base interactions energy: -656.118 where: short stacking energy: -277.197 Base-Backbone interact. energy: -1.198 local terms energy: -284.751377 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -86.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -922.344362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.344362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.344362 (E_RNA) where: Base-Base interactions energy: -643.790 where: short stacking energy: -255.374 Base-Backbone interact. energy: -1.530 local terms energy: -277.024560 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -82.133 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: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -846.600891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.600891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.600891 (E_RNA) where: Base-Base interactions energy: -568.711 where: short stacking energy: -249.680 Base-Backbone interact. energy: 0.069 local terms energy: -277.959167 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -77.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -840.864995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.864995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.864995 (E_RNA) where: Base-Base interactions energy: -577.472 where: short stacking energy: -236.334 Base-Backbone interact. energy: -0.478 local terms energy: -262.914914 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -76.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -801.519542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.519542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.519542 (E_RNA) where: Base-Base interactions energy: -549.521 where: short stacking energy: -233.656 Base-Backbone interact. energy: 0.416 local terms energy: -252.414173 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -67.499 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: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -802.445867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.445867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.445867 (E_RNA) where: Base-Base interactions energy: -542.335 where: short stacking energy: -242.246 Base-Backbone interact. energy: -0.465 local terms energy: -259.645877 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -81.653 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: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -760.074860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.074860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.074860 (E_RNA) where: Base-Base interactions energy: -526.054 where: short stacking energy: -207.326 Base-Backbone interact. energy: 0.451 local terms energy: -234.471661 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -61.294 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -502.248206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.248206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.248206 (E_RNA) where: Base-Base interactions energy: -325.577 where: short stacking energy: -145.921 Base-Backbone interact. energy: -1.697 local terms energy: -174.973818 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -374.949900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.949900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.949900 (E_RNA) where: Base-Base interactions energy: -199.604 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.072 local terms energy: -175.273619 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -374.526804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.526804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.526804 (E_RNA) where: Base-Base interactions energy: -213.598 where: short stacking energy: -100.517 Base-Backbone interact. energy: 2.550 local terms energy: -163.478132 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -21.267 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -954.389785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.389785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.389785 (E_RNA) where: Base-Base interactions energy: -661.925 where: short stacking energy: -276.120 Base-Backbone interact. energy: -0.850 local terms energy: -291.614896 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -82.758 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -915.794010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.794010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.794010 (E_RNA) where: Base-Base interactions energy: -657.440 where: short stacking energy: -264.842 Base-Backbone interact. energy: -1.092 local terms energy: -257.261132 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -77.311 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -847.078082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.078082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.078082 (E_RNA) where: Base-Base interactions energy: -585.662 where: short stacking energy: -243.315 Base-Backbone interact. energy: -0.360 local terms energy: -261.055721 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -830.633426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.633426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.633426 (E_RNA) where: Base-Base interactions energy: -563.260 where: short stacking energy: -243.946 Base-Backbone interact. energy: -0.914 local terms energy: -266.460019 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -69.304 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: 388 Temperature: 1.100000 Total energy: -822.820332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.820332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.820332 (E_RNA) where: Base-Base interactions energy: -564.180 where: short stacking energy: -243.042 Base-Backbone interact. energy: -0.303 local terms energy: -258.338198 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -809.592536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.592536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.592536 (E_RNA) where: Base-Base interactions energy: -551.184 where: short stacking energy: -230.229 Base-Backbone interact. energy: 1.199 local terms energy: -259.607631 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -70.462 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: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -758.021286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.021286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.021286 (E_RNA) where: Base-Base interactions energy: -531.353 where: short stacking energy: -205.530 Base-Backbone interact. energy: -2.527 local terms energy: -224.141955 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -491.166825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.166825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166825 (E_RNA) where: Base-Base interactions energy: -317.746 where: short stacking energy: -146.101 Base-Backbone interact. energy: 3.554 local terms energy: -176.974953 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -16.549 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -336.449906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.449906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.449906 (E_RNA) where: Base-Base interactions energy: -165.251 where: short stacking energy: -83.665 Base-Backbone interact. energy: -0.252 local terms energy: -170.946647 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -6.401 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -375.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.808323 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -82.440 Base-Backbone interact. energy: -0.517 local terms energy: -176.268466 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -945.685932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.685932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.685932 (E_RNA) where: Base-Base interactions energy: -649.375 where: short stacking energy: -261.588 Base-Backbone interact. energy: -1.305 local terms energy: -295.005514 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -64.609 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -85.793 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -917.319769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.319769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.319769 (E_RNA) where: Base-Base interactions energy: -647.594 where: short stacking energy: -255.616 Base-Backbone interact. energy: 0.836 local terms energy: -270.561418 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -77.823 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: 389 Temperature: 1.000000 Total energy: -852.034465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.034465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.034465 (E_RNA) where: Base-Base interactions energy: -585.249 where: short stacking energy: -252.530 Base-Backbone interact. energy: -0.099 local terms energy: -266.686155 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -77.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -816.090974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.090974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.090974 (E_RNA) where: Base-Base interactions energy: -564.608 where: short stacking energy: -231.086 Base-Backbone interact. energy: 0.759 local terms energy: -252.242417 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -798.121588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.121588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.121588 (E_RNA) where: Base-Base interactions energy: -537.723 where: short stacking energy: -236.215 Base-Backbone interact. energy: 0.313 local terms energy: -260.712377 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -76.462 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -749.012972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.012972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.012972 (E_RNA) where: Base-Base interactions energy: -509.478 where: short stacking energy: -196.605 Base-Backbone interact. energy: -0.252 local terms energy: -239.282660 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -767.370692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.370692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.370692 (E_RNA) where: Base-Base interactions energy: -531.326 where: short stacking energy: -229.724 Base-Backbone interact. energy: -0.814 local terms energy: -235.231536 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -68.031 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: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -494.771905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.771905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.771905 (E_RNA) where: Base-Base interactions energy: -306.732 where: short stacking energy: -127.816 Base-Backbone interact. energy: 0.677 local terms energy: -188.717354 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -29.975 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -358.091996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.091996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.091996 (E_RNA) where: Base-Base interactions energy: -196.020 where: short stacking energy: -94.310 Base-Backbone interact. energy: -1.429 local terms energy: -160.642641 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -411.041241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.041241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.041241 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.957 local terms energy: -157.260183 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -4.054 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -943.564773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.564773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.564773 (E_RNA) where: Base-Base interactions energy: -650.747 where: short stacking energy: -265.495 Base-Backbone interact. energy: -0.945 local terms energy: -291.873329 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -81.070 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -904.499850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.499850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.499850 (E_RNA) where: Base-Base interactions energy: -636.637 where: short stacking energy: -257.021 Base-Backbone interact. energy: -0.727 local terms energy: -267.135420 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -868.779966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.779966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.779966 (E_RNA) where: Base-Base interactions energy: -595.939 where: short stacking energy: -257.205 Base-Backbone interact. energy: -0.099 local terms energy: -272.742554 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -77.422 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -826.832732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.832732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.832732 (E_RNA) where: Base-Base interactions energy: -562.111 where: short stacking energy: -234.289 Base-Backbone interact. energy: -1.311 local terms energy: -263.410771 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -812.439094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.439094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.439094 (E_RNA) where: Base-Base interactions energy: -554.883 where: short stacking energy: -240.954 Base-Backbone interact. energy: -0.125 local terms energy: -257.430830 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -73.462 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: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -753.257053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.257053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.257053 (E_RNA) where: Base-Base interactions energy: -516.376 where: short stacking energy: -222.043 Base-Backbone interact. energy: -0.822 local terms energy: -236.058805 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -724.984007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.984007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.984007 (E_RNA) where: Base-Base interactions energy: -480.332 where: short stacking energy: -193.342 Base-Backbone interact. energy: -0.708 local terms energy: -243.943849 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -495.781831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.781831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.781831 (E_RNA) where: Base-Base interactions energy: -316.599 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.723 local terms energy: -178.459417 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -411.773249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.773249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.773249 (E_RNA) where: Base-Base interactions energy: -229.596 where: short stacking energy: -112.192 Base-Backbone interact. energy: -2.658 local terms energy: -179.519446 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -19.447 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -349.777160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.777160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.777160 (E_RNA) where: Base-Base interactions energy: -189.396 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.324 local terms energy: -160.057960 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -944.419399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.419399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.419399 (E_RNA) where: Base-Base interactions energy: -653.715 where: short stacking energy: -263.186 Base-Backbone interact. energy: -1.778 local terms energy: -288.926119 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -85.708 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -922.282890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.282890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.282890 (E_RNA) where: Base-Base interactions energy: -634.234 where: short stacking energy: -260.885 Base-Backbone interact. energy: 0.134 local terms energy: -288.182484 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -81.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -867.164424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.164424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.164424 (E_RNA) where: Base-Base interactions energy: -588.113 where: short stacking energy: -251.309 Base-Backbone interact. energy: -0.999 local terms energy: -278.052232 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -818.347723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.347723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.347723 (E_RNA) where: Base-Base interactions energy: -547.168 where: short stacking energy: -223.450 Base-Backbone interact. energy: -0.043 local terms energy: -271.136761 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -73.957 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: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -805.557205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.557205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.557205 (E_RNA) where: Base-Base interactions energy: -542.877 where: short stacking energy: -225.978 Base-Backbone interact. energy: -0.686 local terms energy: -261.993827 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -77.019 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -733.369562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.369562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.369562 (E_RNA) where: Base-Base interactions energy: -493.794 where: short stacking energy: -206.996 Base-Backbone interact. energy: -0.583 local terms energy: -238.992303 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -68.171 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -732.031250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.031250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.031250 (E_RNA) where: Base-Base interactions energy: -527.381 where: short stacking energy: -204.276 Base-Backbone interact. energy: 1.318 local terms energy: -205.968850 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -563.905999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.905999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.905999 (E_RNA) where: Base-Base interactions energy: -353.169 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.454 local terms energy: -210.282731 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -429.397457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.397457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.397457 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -118.920 Base-Backbone interact. energy: -1.223 local terms energy: -182.261235 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -24.169 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -357.592540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.592540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.592540 (E_RNA) where: Base-Base interactions energy: -193.240 where: short stacking energy: -81.595 Base-Backbone interact. energy: -1.813 local terms energy: -162.539014 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -2.142 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -939.019522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.019522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.019522 (E_RNA) where: Base-Base interactions energy: -669.012 where: short stacking energy: -263.649 Base-Backbone interact. energy: -0.708 local terms energy: -269.299859 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -84.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -894.795678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.795678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.795678 (E_RNA) where: Base-Base interactions energy: -616.408 where: short stacking energy: -239.184 Base-Backbone interact. energy: 0.729 local terms energy: -279.117441 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -79.280 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -851.108371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.108371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.108371 (E_RNA) where: Base-Base interactions energy: -567.803 where: short stacking energy: -249.184 Base-Backbone interact. energy: -0.467 local terms energy: -282.838014 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -83.408 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: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -854.400422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.400422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.400422 (E_RNA) where: Base-Base interactions energy: -582.045 where: short stacking energy: -262.570 Base-Backbone interact. energy: -0.215 local terms energy: -272.140316 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -82.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -794.686753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.686753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.686753 (E_RNA) where: Base-Base interactions energy: -532.025 where: short stacking energy: -218.467 Base-Backbone interact. energy: -1.494 local terms energy: -261.168091 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -758.006749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.006749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.006749 (E_RNA) where: Base-Base interactions energy: -511.449 where: short stacking energy: -214.353 Base-Backbone interact. energy: -0.288 local terms energy: -246.269707 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -65.219 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: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -736.078024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.078024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.078024 (E_RNA) where: Base-Base interactions energy: -517.143 where: short stacking energy: -197.649 Base-Backbone interact. energy: -0.109 local terms energy: -218.826117 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -55.678 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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -514.331645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.331645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.331645 (E_RNA) where: Base-Base interactions energy: -311.000 where: short stacking energy: -138.939 Base-Backbone interact. energy: 0.538 local terms energy: -203.869025 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -404.328906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.328906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.328906 (E_RNA) where: Base-Base interactions energy: -236.407 where: short stacking energy: -116.076 Base-Backbone interact. energy: 2.044 local terms energy: -169.966316 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -14.119 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -347.061348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.061348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.061348 (E_RNA) where: Base-Base interactions energy: -204.320 where: short stacking energy: -93.257 Base-Backbone interact. energy: 1.099 local terms energy: -143.840485 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -9.771 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -944.482560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.482560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.482560 (E_RNA) where: Base-Base interactions energy: -658.355 where: short stacking energy: -282.644 Base-Backbone interact. energy: -1.504 local terms energy: -284.623764 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -894.453002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.453002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.453002 (E_RNA) where: Base-Base interactions energy: -609.179 where: short stacking energy: -254.666 Base-Backbone interact. energy: -0.516 local terms energy: -284.758884 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -75.809 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: 393 Temperature: 1.000000 Total energy: -825.200291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.200291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.200291 (E_RNA) where: Base-Base interactions energy: -577.383 where: short stacking energy: -251.944 Base-Backbone interact. energy: 1.362 local terms energy: -249.179229 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -819.930004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.930004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.930004 (E_RNA) where: Base-Base interactions energy: -543.259 where: short stacking energy: -237.674 Base-Backbone interact. energy: -1.426 local terms energy: -275.244895 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -790.122634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.122634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.122634 (E_RNA) where: Base-Base interactions energy: -540.672 where: short stacking energy: -220.073 Base-Backbone interact. energy: -1.580 local terms energy: -247.871317 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -767.866944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.866944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.866944 (E_RNA) where: Base-Base interactions energy: -513.775 where: short stacking energy: -226.243 Base-Backbone interact. energy: -0.175 local terms energy: -253.917348 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -734.084844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.084844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.084844 (E_RNA) where: Base-Base interactions energy: -499.952 where: short stacking energy: -210.662 Base-Backbone interact. energy: -0.289 local terms energy: -233.843377 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -472.174389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.174389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.174389 (E_RNA) where: Base-Base interactions energy: -289.811 where: short stacking energy: -134.236 Base-Backbone interact. energy: -1.094 local terms energy: -181.269186 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -20.387 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -384.907234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.907234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907234 (E_RNA) where: Base-Base interactions energy: -216.270 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.915 local terms energy: -167.722419 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -353.182006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.182006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.182006 (E_RNA) where: Base-Base interactions energy: -183.562 where: short stacking energy: -92.967 Base-Backbone interact. energy: 0.323 local terms energy: -169.943650 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -30.316 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -963.056650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.056650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.056650 (E_RNA) where: Base-Base interactions energy: -661.005 where: short stacking energy: -265.927 Base-Backbone interact. energy: -0.224 local terms energy: -301.827146 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -82.458 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -895.843373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.843373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.843373 (E_RNA) where: Base-Base interactions energy: -626.358 where: short stacking energy: -256.565 Base-Backbone interact. energy: -1.040 local terms energy: -268.444908 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -76.189 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: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -844.900258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.900258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.900258 (E_RNA) where: Base-Base interactions energy: -561.226 where: short stacking energy: -242.210 Base-Backbone interact. energy: -0.849 local terms energy: -282.825488 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -85.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -820.990310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.990310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.990310 (E_RNA) where: Base-Base interactions energy: -560.121 where: short stacking energy: -228.859 Base-Backbone interact. energy: -0.532 local terms energy: -260.337960 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -832.631491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.631491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.631491 (E_RNA) where: Base-Base interactions energy: -572.937 where: short stacking energy: -242.575 Base-Backbone interact. energy: -1.760 local terms energy: -257.934297 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -77.514 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -783.546221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.546221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.546221 (E_RNA) where: Base-Base interactions energy: -547.217 where: short stacking energy: -232.893 Base-Backbone interact. energy: -0.177 local terms energy: -236.152617 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -730.610616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.610616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.610616 (E_RNA) where: Base-Base interactions energy: -488.570 where: short stacking energy: -191.693 Base-Backbone interact. energy: -0.309 local terms energy: -241.731278 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -459.572851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.572851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.572851 (E_RNA) where: Base-Base interactions energy: -275.582 where: short stacking energy: -127.603 Base-Backbone interact. energy: 0.338 local terms energy: -184.328661 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -405.451337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.451337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.451337 (E_RNA) where: Base-Base interactions energy: -244.262 where: short stacking energy: -137.812 Base-Backbone interact. energy: 2.649 local terms energy: -163.838180 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -413.208958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.208958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.208958 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.331 local terms energy: -175.810470 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -950.869099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.869099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.869099 (E_RNA) where: Base-Base interactions energy: -668.041 where: short stacking energy: -256.226 Base-Backbone interact. energy: -0.367 local terms energy: -282.461900 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -83.779 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -879.616729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.616729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.616729 (E_RNA) where: Base-Base interactions energy: -591.011 where: short stacking energy: -248.152 Base-Backbone interact. energy: -0.797 local terms energy: -287.809391 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -82.351 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -896.580150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.580150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.580150 (E_RNA) where: Base-Base interactions energy: -624.220 where: short stacking energy: -253.698 Base-Backbone interact. energy: -0.694 local terms energy: -271.666263 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -70.151 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: 395 Temperature: 1.050000 Total energy: -827.485430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.485430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.485430 (E_RNA) where: Base-Base interactions energy: -557.790 where: short stacking energy: -230.105 Base-Backbone interact. energy: -0.132 local terms energy: -269.562773 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -72.879 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -813.839824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.839824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.839824 (E_RNA) where: Base-Base interactions energy: -556.242 where: short stacking energy: -238.770 Base-Backbone interact. energy: 0.945 local terms energy: -258.542529 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -74.720 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -788.466084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.466084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.466084 (E_RNA) where: Base-Base interactions energy: -539.583 where: short stacking energy: -232.337 Base-Backbone interact. energy: 1.829 local terms energy: -250.712247 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -70.183 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: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -733.719503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.719503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.719503 (E_RNA) where: Base-Base interactions energy: -499.989 where: short stacking energy: -204.267 Base-Backbone interact. energy: -1.157 local terms energy: -232.573179 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -448.051704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.051704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.051704 (E_RNA) where: Base-Base interactions energy: -258.262 where: short stacking energy: -120.758 Base-Backbone interact. energy: 4.472 local terms energy: -194.261954 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -414.164761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.164761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.164761 (E_RNA) where: Base-Base interactions energy: -240.691 where: short stacking energy: -109.709 Base-Backbone interact. energy: 3.155 local terms energy: -176.628353 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -401.491871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.491871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.491871 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -104.369 Base-Backbone interact. energy: -1.848 local terms energy: -180.825116 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -23.926 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: 396 Temperature: 0.900000 Total energy: -946.764879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.764879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.764879 (E_RNA) where: Base-Base interactions energy: -667.733 where: short stacking energy: -261.163 Base-Backbone interact. energy: -1.059 local terms energy: -277.972554 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -80.323 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: 396 Temperature: 0.950000 Total energy: -877.704444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.704444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.704444 (E_RNA) where: Base-Base interactions energy: -602.588 where: short stacking energy: -249.326 Base-Backbone interact. energy: -0.544 local terms energy: -274.572448 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -76.670 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -905.280616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.280616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.280616 (E_RNA) where: Base-Base interactions energy: -635.020 where: short stacking energy: -259.715 Base-Backbone interact. energy: -0.437 local terms energy: -269.823409 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -80.665 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: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -823.973902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.973902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.973902 (E_RNA) where: Base-Base interactions energy: -555.433 where: short stacking energy: -226.290 Base-Backbone interact. energy: -0.723 local terms energy: -267.817742 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -75.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -806.374102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.374102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.374102 (E_RNA) where: Base-Base interactions energy: -555.566 where: short stacking energy: -229.910 Base-Backbone interact. energy: 0.514 local terms energy: -251.321353 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -808.248419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.248419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.248419 (E_RNA) where: Base-Base interactions energy: -561.908 where: short stacking energy: -229.826 Base-Backbone interact. energy: -0.694 local terms energy: -245.646351 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -73.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -720.048236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.048236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.048236 (E_RNA) where: Base-Base interactions energy: -485.341 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.517 local terms energy: -234.190593 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -55.787 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -445.798032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.798032 (E_RNA) where: Base-Base interactions energy: -271.211 where: short stacking energy: -129.052 Base-Backbone interact. energy: -1.756 local terms energy: -172.830505 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -18.848 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -379.741982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.741982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.741982 (E_RNA) where: Base-Base interactions energy: -204.332 where: short stacking energy: -104.183 Base-Backbone interact. energy: -0.318 local terms energy: -175.092633 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -9.233 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -396.126501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.126501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.126501 (E_RNA) where: Base-Base interactions energy: -235.790 where: short stacking energy: -105.352 Base-Backbone interact. energy: -1.166 local terms energy: -159.170187 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -20.601 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -930.185647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.185647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.185647 (E_RNA) where: Base-Base interactions energy: -641.057 where: short stacking energy: -253.137 Base-Backbone interact. energy: -1.589 local terms energy: -287.540068 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -85.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -915.183067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.183067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.183067 (E_RNA) where: Base-Base interactions energy: -637.204 where: short stacking energy: -269.694 Base-Backbone interact. energy: -0.217 local terms energy: -277.762074 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -83.492 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -853.848109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.848109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.848109 (E_RNA) where: Base-Base interactions energy: -593.190 where: short stacking energy: -237.564 Base-Backbone interact. energy: -0.577 local terms energy: -260.081951 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -68.488 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -813.209279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.209279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.209279 (E_RNA) where: Base-Base interactions energy: -561.562 where: short stacking energy: -234.673 Base-Backbone interact. energy: 0.366 local terms energy: -252.013451 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -69.763 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -801.079136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.079136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.079136 (E_RNA) where: Base-Base interactions energy: -547.268 where: short stacking energy: -231.982 Base-Backbone interact. energy: -1.388 local terms energy: -252.422499 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -67.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -793.618098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.618098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.618098 (E_RNA) where: Base-Base interactions energy: -539.974 where: short stacking energy: -236.385 Base-Backbone interact. energy: 0.700 local terms energy: -254.344165 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -79.618 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: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -724.322410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.322410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.322410 (E_RNA) where: Base-Base interactions energy: -501.110 where: short stacking energy: -198.270 Base-Backbone interact. energy: -1.145 local terms energy: -222.067563 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -400.183689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.183689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.183689 (E_RNA) where: Base-Base interactions energy: -215.906 where: short stacking energy: -117.368 Base-Backbone interact. energy: 2.808 local terms energy: -187.086016 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -27.369 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -417.792553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.792553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.792553 (E_RNA) where: Base-Base interactions energy: -226.295 where: short stacking energy: -100.538 Base-Backbone interact. energy: 0.207 local terms energy: -191.704728 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -15.629 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: 397 Temperature: 1.350000 Total energy: -363.301605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.301605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.301605 (E_RNA) where: Base-Base interactions energy: -197.692 where: short stacking energy: -104.136 Base-Backbone interact. energy: -2.689 local terms energy: -162.920520 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -0.761 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: 398 Temperature: 0.900000 Total energy: -936.020588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.020588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.020588 (E_RNA) where: Base-Base interactions energy: -664.330 where: short stacking energy: -264.762 Base-Backbone interact. energy: 2.669 local terms energy: -274.359964 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -81.915 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -897.120739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.120739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.120739 (E_RNA) where: Base-Base interactions energy: -610.894 where: short stacking energy: -259.783 Base-Backbone interact. energy: -2.386 local terms energy: -283.840644 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -75.439 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -842.296859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.296859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.296859 (E_RNA) where: Base-Base interactions energy: -570.284 where: short stacking energy: -243.365 Base-Backbone interact. energy: -0.573 local terms energy: -271.439552 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -72.725 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -841.965146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.965146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.965146 (E_RNA) where: Base-Base interactions energy: -581.511 where: short stacking energy: -238.573 Base-Backbone interact. energy: -1.271 local terms energy: -259.182520 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -800.791214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.791214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.791214 (E_RNA) where: Base-Base interactions energy: -552.577 where: short stacking energy: -218.737 Base-Backbone interact. energy: -0.534 local terms energy: -247.679859 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -752.261086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.261086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.261086 (E_RNA) where: Base-Base interactions energy: -526.797 where: short stacking energy: -217.204 Base-Backbone interact. energy: -0.925 local terms energy: -224.539025 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -62.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -714.897470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.897470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.897470 (E_RNA) where: Base-Base interactions energy: -490.811 where: short stacking energy: -194.183 Base-Backbone interact. energy: 5.770 local terms energy: -229.856336 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -428.621925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.621925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.621925 (E_RNA) where: Base-Base interactions energy: -250.975 where: short stacking energy: -124.259 Base-Backbone interact. energy: -1.185 local terms energy: -176.462174 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -12.644 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -431.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.782551 (E_RNA) where: Base-Base interactions energy: -276.784 where: short stacking energy: -126.026 Base-Backbone interact. energy: 2.269 local terms energy: -157.266787 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -12.942 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: 398 Temperature: 1.350000 Total energy: -345.913406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.913406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.913406 (E_RNA) where: Base-Base interactions energy: -194.270 where: short stacking energy: -97.606 Base-Backbone interact. energy: -1.091 local terms energy: -150.552929 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -15.327 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: 399 Temperature: 0.900000 Total energy: -960.461293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.461293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.461293 (E_RNA) where: Base-Base interactions energy: -668.941 where: short stacking energy: -266.471 Base-Backbone interact. energy: -0.810 local terms energy: -290.710534 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -86.640 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -909.491438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.491438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.491438 (E_RNA) where: Base-Base interactions energy: -630.000 where: short stacking energy: -248.795 Base-Backbone interact. energy: -2.101 local terms energy: -277.389787 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -822.322986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.322986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.322986 (E_RNA) where: Base-Base interactions energy: -553.842 where: short stacking energy: -245.400 Base-Backbone interact. energy: -0.184 local terms energy: -268.296489 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -70.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -807.143820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.143820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.143820 (E_RNA) where: Base-Base interactions energy: -535.889 where: short stacking energy: -238.819 Base-Backbone interact. energy: -0.568 local terms energy: -270.687228 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -74.237 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -810.859323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.859323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.859323 (E_RNA) where: Base-Base interactions energy: -555.124 where: short stacking energy: -245.192 Base-Backbone interact. energy: -0.186 local terms energy: -255.549953 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -753.276922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.276922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.276922 (E_RNA) where: Base-Base interactions energy: -508.821 where: short stacking energy: -223.916 Base-Backbone interact. energy: -0.452 local terms energy: -244.003924 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -70.891 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -720.783302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.783302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.783302 (E_RNA) where: Base-Base interactions energy: -502.851 where: short stacking energy: -198.065 Base-Backbone interact. energy: -0.541 local terms energy: -217.391884 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -51.338 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -452.543643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.543643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.543643 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -136.138 Base-Backbone interact. energy: 2.406 local terms energy: -198.682577 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -29.292 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: 399 Temperature: 1.300000 Total energy: -426.214377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.214377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.214377 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -120.054 Base-Backbone interact. energy: -2.285 local terms energy: -175.382543 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -23.253 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -347.892972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.892972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.892972 (E_RNA) where: Base-Base interactions energy: -189.183 where: short stacking energy: -96.068 Base-Backbone interact. energy: 1.622 local terms energy: -160.332018 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -15.404 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: 400 Temperature: 0.900000 Total energy: -964.433210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.433210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.433210 (E_RNA) where: Base-Base interactions energy: -668.430 where: short stacking energy: -271.708 Base-Backbone interact. energy: 0.845 local terms energy: -296.848758 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -915.211729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.211729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.211729 (E_RNA) where: Base-Base interactions energy: -630.298 where: short stacking energy: -264.347 Base-Backbone interact. energy: -0.082 local terms energy: -284.832258 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -81.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -839.939702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.939702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.939702 (E_RNA) where: Base-Base interactions energy: -561.513 where: short stacking energy: -247.674 Base-Backbone interact. energy: -0.312 local terms energy: -278.115526 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -806.611439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.611439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.611439 (E_RNA) where: Base-Base interactions energy: -552.397 where: short stacking energy: -214.758 Base-Backbone interact. energy: -0.465 local terms energy: -253.748853 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -69.051 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -816.301330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.301330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.301330 (E_RNA) where: Base-Base interactions energy: -555.134 where: short stacking energy: -235.824 Base-Backbone interact. energy: -1.534 local terms energy: -259.633298 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -797.904201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.904201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.904201 (E_RNA) where: Base-Base interactions energy: -550.587 where: short stacking energy: -231.277 Base-Backbone interact. energy: -0.316 local terms energy: -247.000513 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -72.678 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -752.980095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.980095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.980095 (E_RNA) where: Base-Base interactions energy: -506.804 where: short stacking energy: -207.278 Base-Backbone interact. energy: -2.144 local terms energy: -244.032227 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -64.328 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -464.483050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.483050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.483050 (E_RNA) where: Base-Base interactions energy: -276.417 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.506 local terms energy: -187.560301 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -438.106906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.106906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.106906 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -140.723 Base-Backbone interact. energy: -1.791 local terms energy: -164.846040 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -326.984882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.984882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.984882 (E_RNA) where: Base-Base interactions energy: -178.374 where: short stacking energy: -81.636 Base-Backbone interact. energy: -1.124 local terms energy: -147.487133 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -0.680 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: 401 Temperature: 0.900000 Total energy: -951.334775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.334775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.334775 (E_RNA) where: Base-Base interactions energy: -659.677 where: short stacking energy: -262.780 Base-Backbone interact. energy: -0.951 local terms energy: -290.706358 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -83.225 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -901.526416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.526416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.526416 (E_RNA) where: Base-Base interactions energy: -617.377 where: short stacking energy: -262.881 Base-Backbone interact. energy: 3.356 local terms energy: -287.505302 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -60.767 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -81.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -858.904989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.904989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.904989 (E_RNA) where: Base-Base interactions energy: -596.226 where: short stacking energy: -264.573 Base-Backbone interact. energy: -0.207 local terms energy: -262.471725 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -81.380 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -852.823525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.823525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.823525 (E_RNA) where: Base-Base interactions energy: -588.027 where: short stacking energy: -247.268 Base-Backbone interact. energy: -0.904 local terms energy: -263.892347 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -799.404211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.404211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.404211 (E_RNA) where: Base-Base interactions energy: -524.611 where: short stacking energy: -218.461 Base-Backbone interact. energy: -0.666 local terms energy: -274.127202 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -68.435 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -778.670782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.670782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.670782 (E_RNA) where: Base-Base interactions energy: -545.546 where: short stacking energy: -215.582 Base-Backbone interact. energy: -1.383 local terms energy: -231.742282 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -58.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -765.064953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.064953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.064953 (E_RNA) where: Base-Base interactions energy: -515.493 where: short stacking energy: -211.204 Base-Backbone interact. energy: -0.782 local terms energy: -248.789652 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -497.607342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.607342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.607342 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -131.023 Base-Backbone interact. energy: -0.702 local terms energy: -209.919809 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -434.225997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.225997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.225997 (E_RNA) where: Base-Base interactions energy: -264.781 where: short stacking energy: -129.475 Base-Backbone interact. energy: 2.473 local terms energy: -171.917236 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -357.840563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.840563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840563 (E_RNA) where: Base-Base interactions energy: -185.270 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.467 local terms energy: -172.103903 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -949.011256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.011256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.011256 (E_RNA) where: Base-Base interactions energy: -672.561 where: short stacking energy: -263.073 Base-Backbone interact. energy: 0.294 local terms energy: -276.744547 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -82.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -894.591334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.591334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.591334 (E_RNA) where: Base-Base interactions energy: -617.598 where: short stacking energy: -251.432 Base-Backbone interact. energy: -1.666 local terms energy: -275.327735 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -73.638 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -844.047251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.047251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.047251 (E_RNA) where: Base-Base interactions energy: -575.393 where: short stacking energy: -240.375 Base-Backbone interact. energy: -0.957 local terms energy: -267.697508 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -81.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -838.839257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.839257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.839257 (E_RNA) where: Base-Base interactions energy: -574.102 where: short stacking energy: -256.306 Base-Backbone interact. energy: -1.077 local terms energy: -263.659980 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -84.949 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -805.053546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.053546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.053546 (E_RNA) where: Base-Base interactions energy: -548.888 where: short stacking energy: -237.870 Base-Backbone interact. energy: -0.400 local terms energy: -255.765762 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -74.215 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -792.604255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.604255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.604255 (E_RNA) where: Base-Base interactions energy: -545.898 where: short stacking energy: -232.118 Base-Backbone interact. energy: -0.575 local terms energy: -246.130974 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -65.266 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -774.841202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.841202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.841202 (E_RNA) where: Base-Base interactions energy: -524.419 where: short stacking energy: -215.791 Base-Backbone interact. energy: -0.316 local terms energy: -250.106941 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -520.129341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.129341 (E_RNA) where: Base-Base interactions energy: -330.776 where: short stacking energy: -136.162 Base-Backbone interact. energy: 0.436 local terms energy: -189.789573 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -32.696 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -463.199599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.199599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199599 (E_RNA) where: Base-Base interactions energy: -281.005 where: short stacking energy: -118.693 Base-Backbone interact. energy: 1.868 local terms energy: -184.061661 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -18.119 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -375.827673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.827673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.827673 (E_RNA) where: Base-Base interactions energy: -217.689 where: short stacking energy: -111.712 Base-Backbone interact. energy: -2.209 local terms energy: -155.929215 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -951.440490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.440490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.440490 (E_RNA) where: Base-Base interactions energy: -670.004 where: short stacking energy: -267.560 Base-Backbone interact. energy: -1.566 local terms energy: -279.870694 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -85.393 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -914.964629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.964629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.964629 (E_RNA) where: Base-Base interactions energy: -626.510 where: short stacking energy: -265.754 Base-Backbone interact. energy: 0.022 local terms energy: -288.477302 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -82.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -849.189583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.189583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.189583 (E_RNA) where: Base-Base interactions energy: -578.887 where: short stacking energy: -245.806 Base-Backbone interact. energy: -1.061 local terms energy: -269.241761 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -798.755752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.755752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.755752 (E_RNA) where: Base-Base interactions energy: -529.788 where: short stacking energy: -223.531 Base-Backbone interact. energy: -0.417 local terms energy: -268.551315 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -77.540 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -816.182910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.182910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.182910 (E_RNA) where: Base-Base interactions energy: -557.769 where: short stacking energy: -236.791 Base-Backbone interact. energy: -0.012 local terms energy: -258.401891 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -799.316752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.316752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.316752 (E_RNA) where: Base-Base interactions energy: -561.938 where: short stacking energy: -234.463 Base-Backbone interact. energy: -0.831 local terms energy: -236.546814 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -784.193767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.193767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.193767 (E_RNA) where: Base-Base interactions energy: -530.742 where: short stacking energy: -238.411 Base-Backbone interact. energy: -1.223 local terms energy: -252.229556 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -72.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -515.461382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.461382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461382 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -151.851 Base-Backbone interact. energy: 1.085 local terms energy: -188.634870 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -434.532814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.532814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.532814 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -119.236 Base-Backbone interact. energy: -2.191 local terms energy: -169.596391 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -26.790 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -371.903609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.903609 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -102.909 Base-Backbone interact. energy: 1.583 local terms energy: -139.554932 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -12.675 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -946.527236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.527236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.527236 (E_RNA) where: Base-Base interactions energy: -659.099 where: short stacking energy: -277.002 Base-Backbone interact. energy: -1.954 local terms energy: -285.474244 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -84.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -915.486195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.486195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.486195 (E_RNA) where: Base-Base interactions energy: -646.253 where: short stacking energy: -258.396 Base-Backbone interact. energy: -0.070 local terms energy: -269.162902 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -842.778782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.778782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.778782 (E_RNA) where: Base-Base interactions energy: -584.536 where: short stacking energy: -232.796 Base-Backbone interact. energy: -0.459 local terms energy: -257.783725 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -65.909 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -811.551422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.551422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.551422 (E_RNA) where: Base-Base interactions energy: -550.831 where: short stacking energy: -230.318 Base-Backbone interact. energy: -0.232 local terms energy: -260.488033 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -71.490 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -805.990698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.990698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.990698 (E_RNA) where: Base-Base interactions energy: -556.407 where: short stacking energy: -230.661 Base-Backbone interact. energy: -0.876 local terms energy: -248.707661 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -66.332 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -787.516651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.516651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.516651 (E_RNA) where: Base-Base interactions energy: -541.419 where: short stacking energy: -221.131 Base-Backbone interact. energy: 1.609 local terms energy: -247.706941 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -72.435 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -762.620940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.620940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.620940 (E_RNA) where: Base-Base interactions energy: -520.935 where: short stacking energy: -226.243 Base-Backbone interact. energy: -0.377 local terms energy: -241.308848 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -491.060003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.060003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060003 (E_RNA) where: Base-Base interactions energy: -294.810 where: short stacking energy: -121.027 Base-Backbone interact. energy: -1.375 local terms energy: -194.874678 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -33.234 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: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -444.070968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.070968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.070968 (E_RNA) where: Base-Base interactions energy: -248.242 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.525 local terms energy: -195.304385 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -353.099993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.099993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.099993 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -104.360 Base-Backbone interact. energy: 1.764 local terms energy: -149.987055 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.533 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -944.849445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.849445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.849445 (E_RNA) where: Base-Base interactions energy: -662.790 where: short stacking energy: -275.481 Base-Backbone interact. energy: -2.251 local terms energy: -279.807999 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -83.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -904.037763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.037763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.037763 (E_RNA) where: Base-Base interactions energy: -620.118 where: short stacking energy: -253.121 Base-Backbone interact. energy: 0.695 local terms energy: -284.615019 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -849.013910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.013910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.013910 (E_RNA) where: Base-Base interactions energy: -589.590 where: short stacking energy: -245.404 Base-Backbone interact. energy: 1.776 local terms energy: -261.200034 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -77.683 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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -833.334338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.334338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.334338 (E_RNA) where: Base-Base interactions energy: -576.831 where: short stacking energy: -237.399 Base-Backbone interact. energy: 0.675 local terms energy: -257.178069 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -776.886768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.886768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.886768 (E_RNA) where: Base-Base interactions energy: -516.602 where: short stacking energy: -223.255 Base-Backbone interact. energy: -0.714 local terms energy: -259.571474 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -794.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.983980 (E_RNA) where: Base-Base interactions energy: -538.990 where: short stacking energy: -229.080 Base-Backbone interact. energy: -0.297 local terms energy: -255.697085 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -726.868527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.868527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.868527 (E_RNA) where: Base-Base interactions energy: -497.789 where: short stacking energy: -210.312 Base-Backbone interact. energy: -1.087 local terms energy: -227.993295 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -524.463244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.463244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463244 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.630 local terms energy: -190.722428 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -31.119 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -427.547689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.547689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.547689 (E_RNA) where: Base-Base interactions energy: -233.281 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.377 local terms energy: -193.890108 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -17.684 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -325.070651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.070651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.070651 (E_RNA) where: Base-Base interactions energy: -171.733 where: short stacking energy: -84.894 Base-Backbone interact. energy: -1.490 local terms energy: -151.846852 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -0.427 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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -935.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.112782 (E_RNA) where: Base-Base interactions energy: -673.083 where: short stacking energy: -258.107 Base-Backbone interact. energy: 0.560 local terms energy: -262.589634 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -78.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -906.561961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.561961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.561961 (E_RNA) where: Base-Base interactions energy: -637.815 where: short stacking energy: -263.934 Base-Backbone interact. energy: 0.829 local terms energy: -269.575861 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -81.333 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -867.051512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.051512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.051512 (E_RNA) where: Base-Base interactions energy: -590.108 where: short stacking energy: -244.252 Base-Backbone interact. energy: -0.281 local terms energy: -276.662494 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -72.364 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -844.506193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.506193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.506193 (E_RNA) where: Base-Base interactions energy: -586.073 where: short stacking energy: -241.101 Base-Backbone interact. energy: 2.189 local terms energy: -260.623024 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -801.510881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.510881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.510881 (E_RNA) where: Base-Base interactions energy: -540.293 where: short stacking energy: -233.092 Base-Backbone interact. energy: -0.790 local terms energy: -260.428034 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -69.389 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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -793.613083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.613083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.613083 (E_RNA) where: Base-Base interactions energy: -541.197 where: short stacking energy: -245.324 Base-Backbone interact. energy: 0.302 local terms energy: -252.718043 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -74.445 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -751.481898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.481898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.481898 (E_RNA) where: Base-Base interactions energy: -520.257 where: short stacking energy: -213.043 Base-Backbone interact. energy: 3.239 local terms energy: -234.463949 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -68.002 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -513.404791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.404791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.404791 (E_RNA) where: Base-Base interactions energy: -313.766 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.409 local terms energy: -199.230105 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -32.515 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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -424.407915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.407915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.407915 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -119.482 Base-Backbone interact. energy: 0.315 local terms energy: -164.320384 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -362.244809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.244809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.244809 (E_RNA) where: Base-Base interactions energy: -187.631 where: short stacking energy: -96.852 Base-Backbone interact. energy: -1.364 local terms energy: -173.249345 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -941.405816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.405816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.405816 (E_RNA) where: Base-Base interactions energy: -665.834 where: short stacking energy: -260.677 Base-Backbone interact. energy: -0.634 local terms energy: -274.938339 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -80.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -919.714847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.714847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.714847 (E_RNA) where: Base-Base interactions energy: -635.951 where: short stacking energy: -266.465 Base-Backbone interact. energy: -0.434 local terms energy: -283.329953 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -83.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -867.277641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.277641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.277641 (E_RNA) where: Base-Base interactions energy: -607.769 where: short stacking energy: -251.217 Base-Backbone interact. energy: 0.271 local terms energy: -259.779176 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -78.048 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -807.817915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.817915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.817915 (E_RNA) where: Base-Base interactions energy: -553.220 where: short stacking energy: -234.813 Base-Backbone interact. energy: -1.236 local terms energy: -253.362024 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -75.452 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -828.692940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.692940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.692940 (E_RNA) where: Base-Base interactions energy: -567.692 where: short stacking energy: -247.737 Base-Backbone interact. energy: -0.188 local terms energy: -260.812634 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -78.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -761.195965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.195965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.195965 (E_RNA) where: Base-Base interactions energy: -516.888 where: short stacking energy: -218.572 Base-Backbone interact. energy: -0.121 local terms energy: -244.187156 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -705.649851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.649851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.649851 (E_RNA) where: Base-Base interactions energy: -484.822 where: short stacking energy: -208.040 Base-Backbone interact. energy: -0.198 local terms energy: -220.630117 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -57.159 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -530.908631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.908631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.908631 (E_RNA) where: Base-Base interactions energy: -336.150 where: short stacking energy: -155.915 Base-Backbone interact. energy: 4.498 local terms energy: -199.257451 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -37.727 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -434.036840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.036840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.036840 (E_RNA) where: Base-Base interactions energy: -282.304 where: short stacking energy: -131.641 Base-Backbone interact. energy: 2.139 local terms energy: -153.871680 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -11.722 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: 407 Temperature: 1.350000 Total energy: -331.005666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.005666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.005666 (E_RNA) where: Base-Base interactions energy: -173.345 where: short stacking energy: -91.549 Base-Backbone interact. energy: 2.685 local terms energy: -160.346302 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -4.848 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -939.958927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.958927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.958927 (E_RNA) where: Base-Base interactions energy: -660.591 where: short stacking energy: -275.760 Base-Backbone interact. energy: -0.760 local terms energy: -278.607984 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -78.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -917.724483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.724483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.724483 (E_RNA) where: Base-Base interactions energy: -657.321 where: short stacking energy: -252.722 Base-Backbone interact. energy: -1.373 local terms energy: -259.030018 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -863.492208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.492208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.492208 (E_RNA) where: Base-Base interactions energy: -594.964 where: short stacking energy: -233.509 Base-Backbone interact. energy: -0.354 local terms energy: -268.174491 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -75.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -836.090677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.090677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.090677 (E_RNA) where: Base-Base interactions energy: -568.057 where: short stacking energy: -247.854 Base-Backbone interact. energy: -0.221 local terms energy: -267.812973 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -73.337 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -833.017659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.017659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.017659 (E_RNA) where: Base-Base interactions energy: -555.459 where: short stacking energy: -243.441 Base-Backbone interact. energy: -1.459 local terms energy: -276.099430 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -75.488 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -751.491481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.491481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.491481 (E_RNA) where: Base-Base interactions energy: -504.132 where: short stacking energy: -209.016 Base-Backbone interact. energy: 1.422 local terms energy: -248.782196 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -68.979 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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -704.249802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.249802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.249802 (E_RNA) where: Base-Base interactions energy: -458.668 where: short stacking energy: -187.121 Base-Backbone interact. energy: 1.253 local terms energy: -246.834137 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -59.046 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -464.009776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.009776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.009776 (E_RNA) where: Base-Base interactions energy: -289.804 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.805 local terms energy: -173.400530 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -418.394159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.394159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.394159 (E_RNA) where: Base-Base interactions energy: -228.017 where: short stacking energy: -93.087 Base-Backbone interact. energy: -1.192 local terms energy: -189.185325 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -12.817 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -332.668587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.668587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.668587 (E_RNA) where: Base-Base interactions energy: -186.660 where: short stacking energy: -93.363 Base-Backbone interact. energy: 1.057 local terms energy: -147.065689 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -6.741 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -939.707314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.707314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.707314 (E_RNA) where: Base-Base interactions energy: -646.692 where: short stacking energy: -266.907 Base-Backbone interact. energy: -0.165 local terms energy: -292.850192 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -60.458 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -83.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -894.841705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.841705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.841705 (E_RNA) where: Base-Base interactions energy: -607.727 where: short stacking energy: -254.213 Base-Backbone interact. energy: -4.017 local terms energy: -283.097861 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -912.086754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.086754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.086754 (E_RNA) where: Base-Base interactions energy: -643.482 where: short stacking energy: -264.256 Base-Backbone interact. energy: -0.615 local terms energy: -267.989173 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -77.771 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -814.206008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.206008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.206008 (E_RNA) where: Base-Base interactions energy: -537.768 where: short stacking energy: -229.066 Base-Backbone interact. energy: 0.132 local terms energy: -276.569783 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -69.213 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -802.496550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.496550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.496550 (E_RNA) where: Base-Base interactions energy: -547.931 where: short stacking energy: -233.303 Base-Backbone interact. energy: -0.310 local terms energy: -254.256317 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -67.500 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -768.968672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.968672 (E_RNA) where: Base-Base interactions energy: -525.934 where: short stacking energy: -214.493 Base-Backbone interact. energy: -0.444 local terms energy: -242.590057 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -687.983495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.983495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.983495 (E_RNA) where: Base-Base interactions energy: -458.878 where: short stacking energy: -200.502 Base-Backbone interact. energy: -0.346 local terms energy: -228.759131 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -433.157930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.157930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.157930 (E_RNA) where: Base-Base interactions energy: -246.833 where: short stacking energy: -118.151 Base-Backbone interact. energy: 1.483 local terms energy: -187.807839 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -16.018 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -392.188531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.188531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.188531 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.237 local terms energy: -178.981744 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -18.486 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -355.073261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.073261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.073261 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.408 local terms energy: -158.174782 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -945.893157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.893157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.893157 (E_RNA) where: Base-Base interactions energy: -653.303 where: short stacking energy: -268.366 Base-Backbone interact. energy: 2.293 local terms energy: -294.882764 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -874.680286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.680286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.680286 (E_RNA) where: Base-Base interactions energy: -612.738 where: short stacking energy: -254.109 Base-Backbone interact. energy: 4.155 local terms energy: -266.097601 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -78.238 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -901.685859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.685859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.685859 (E_RNA) where: Base-Base interactions energy: -631.895 where: short stacking energy: -261.265 Base-Backbone interact. energy: -2.178 local terms energy: -267.613000 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -80.057 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -843.099044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.099044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.099044 (E_RNA) where: Base-Base interactions energy: -567.262 where: short stacking energy: -247.734 Base-Backbone interact. energy: 0.056 local terms energy: -275.892849 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -820.455008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.455008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.455008 (E_RNA) where: Base-Base interactions energy: -568.917 where: short stacking energy: -222.236 Base-Backbone interact. energy: -1.469 local terms energy: -250.068971 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -72.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -787.471954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.471954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.471954 (E_RNA) where: Base-Base interactions energy: -537.451 where: short stacking energy: -228.223 Base-Backbone interact. energy: 1.448 local terms energy: -251.469313 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -68.107 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -696.611445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.611445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.611445 (E_RNA) where: Base-Base interactions energy: -459.790 where: short stacking energy: -187.499 Base-Backbone interact. energy: 2.132 local terms energy: -238.953728 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -55.453 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: 410 Temperature: 1.250000 Total energy: -446.213409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.213409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.213409 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -140.581 Base-Backbone interact. energy: 0.105 local terms energy: -186.218899 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -408.834183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.834183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.834183 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -102.348 Base-Backbone interact. energy: -1.073 local terms energy: -179.268742 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -11.795 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -388.730243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.730243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.730243 (E_RNA) where: Base-Base interactions energy: -217.937 where: short stacking energy: -107.234 Base-Backbone interact. energy: -1.179 local terms energy: -169.614647 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -938.395771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.395771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.395771 (E_RNA) where: Base-Base interactions energy: -661.242 where: short stacking energy: -268.510 Base-Backbone interact. energy: -0.923 local terms energy: -276.229888 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -80.571 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: 411 Temperature: 0.950000 Total energy: -930.801545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.801545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.801545 (E_RNA) where: Base-Base interactions energy: -653.839 where: short stacking energy: -261.965 Base-Backbone interact. energy: -1.196 local terms energy: -275.766957 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -60.710 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -83.982 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -871.660379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.660379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.660379 (E_RNA) where: Base-Base interactions energy: -611.881 where: short stacking energy: -259.567 Base-Backbone interact. energy: -1.017 local terms energy: -258.762051 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -830.644918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.644918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.644918 (E_RNA) where: Base-Base interactions energy: -560.967 where: short stacking energy: -249.059 Base-Backbone interact. energy: -0.345 local terms energy: -269.333248 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -74.385 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: 411 Temperature: 1.100000 Total energy: -791.120136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.120136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.120136 (E_RNA) where: Base-Base interactions energy: -541.440 where: short stacking energy: -234.274 Base-Backbone interact. energy: -0.393 local terms energy: -249.287166 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -73.706 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -811.773282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.773282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.773282 (E_RNA) where: Base-Base interactions energy: -556.103 where: short stacking energy: -235.447 Base-Backbone interact. energy: -0.659 local terms energy: -255.010934 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -693.351243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.351243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.351243 (E_RNA) where: Base-Base interactions energy: -460.069 where: short stacking energy: -178.892 Base-Backbone interact. energy: -2.380 local terms energy: -230.902555 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -417.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.703392 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -117.375 Base-Backbone interact. energy: 1.154 local terms energy: -184.645949 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -439.386846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.386846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.386846 (E_RNA) where: Base-Base interactions energy: -266.862 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.865 local terms energy: -171.659404 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -385.712934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.712934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.712934 (E_RNA) where: Base-Base interactions energy: -226.752 where: short stacking energy: -102.986 Base-Backbone interact. energy: -1.161 local terms energy: -157.799663 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -964.723322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.723322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.723322 (E_RNA) where: Base-Base interactions energy: -670.331 where: short stacking energy: -273.883 Base-Backbone interact. energy: -0.628 local terms energy: -293.765050 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -85.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -915.224437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.224437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.224437 (E_RNA) where: Base-Base interactions energy: -632.454 where: short stacking energy: -260.206 Base-Backbone interact. energy: 1.085 local terms energy: -283.854833 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -80.819 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -852.829711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.829711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.829711 (E_RNA) where: Base-Base interactions energy: -572.837 where: short stacking energy: -246.494 Base-Backbone interact. energy: -0.234 local terms energy: -279.759238 where: bonds (distance) C4'-P energy: -51.165 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -838.686568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.686568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.686568 (E_RNA) where: Base-Base interactions energy: -573.619 where: short stacking energy: -237.967 Base-Backbone interact. energy: -0.345 local terms energy: -264.722510 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -810.241614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.241614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.241614 (E_RNA) where: Base-Base interactions energy: -549.577 where: short stacking energy: -233.167 Base-Backbone interact. energy: -0.367 local terms energy: -260.297358 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -73.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -782.764656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.764656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.764656 (E_RNA) where: Base-Base interactions energy: -528.158 where: short stacking energy: -229.535 Base-Backbone interact. energy: 0.082 local terms energy: -254.688729 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -674.603096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.603096 (E_RNA) where: Base-Base interactions energy: -449.122 where: short stacking energy: -182.208 Base-Backbone interact. energy: -0.601 local terms energy: -224.881028 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -403.280809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.280809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.280809 (E_RNA) where: Base-Base interactions energy: -222.517 where: short stacking energy: -130.226 Base-Backbone interact. energy: -0.687 local terms energy: -180.076430 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -453.832382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.832382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.832382 (E_RNA) where: Base-Base interactions energy: -264.767 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.915 local terms energy: -188.150732 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -388.066276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.066276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066276 (E_RNA) where: Base-Base interactions energy: -233.993 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.145 local terms energy: -153.928032 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -947.484918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.484918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.484918 (E_RNA) where: Base-Base interactions energy: -661.303 where: short stacking energy: -260.840 Base-Backbone interact. energy: -1.308 local terms energy: -284.873766 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -85.012 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -910.601131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.601131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.601131 (E_RNA) where: Base-Base interactions energy: -623.994 where: short stacking energy: -255.661 Base-Backbone interact. energy: -0.639 local terms energy: -285.967707 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -78.852 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -825.095552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.095552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.095552 (E_RNA) where: Base-Base interactions energy: -553.690 where: short stacking energy: -242.997 Base-Backbone interact. energy: 0.473 local terms energy: -271.878956 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -76.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -853.275824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.275824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.275824 (E_RNA) where: Base-Base interactions energy: -587.532 where: short stacking energy: -247.032 Base-Backbone interact. energy: -0.904 local terms energy: -264.839964 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -796.443436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.443436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.443436 (E_RNA) where: Base-Base interactions energy: -541.363 where: short stacking energy: -222.617 Base-Backbone interact. energy: 1.182 local terms energy: -256.262147 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -794.485769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.485769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.485769 (E_RNA) where: Base-Base interactions energy: -535.474 where: short stacking energy: -233.870 Base-Backbone interact. energy: -0.540 local terms energy: -258.471523 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -73.107 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -707.957608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.957608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.957608 (E_RNA) where: Base-Base interactions energy: -480.623 where: short stacking energy: -202.605 Base-Backbone interact. energy: -0.818 local terms energy: -226.516254 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -458.849043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849043 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -143.272 Base-Backbone interact. energy: 1.127 local terms energy: -198.829640 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -28.603 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -374.842313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.842313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.842313 (E_RNA) where: Base-Base interactions energy: -217.797 where: short stacking energy: -107.652 Base-Backbone interact. energy: -1.054 local terms energy: -155.991000 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -12.166 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -385.710394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.710394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.710394 (E_RNA) where: Base-Base interactions energy: -230.910 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.732 local terms energy: -154.068374 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -954.086200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.086200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.086200 (E_RNA) where: Base-Base interactions energy: -659.735 where: short stacking energy: -269.222 Base-Backbone interact. energy: -1.838 local terms energy: -292.513135 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -80.488 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -940.450047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.450047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.450047 (E_RNA) where: Base-Base interactions energy: -658.765 where: short stacking energy: -266.815 Base-Backbone interact. energy: -0.617 local terms energy: -281.067618 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -85.801 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -867.049535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.049535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.049535 (E_RNA) where: Base-Base interactions energy: -598.312 where: short stacking energy: -247.499 Base-Backbone interact. energy: -1.566 local terms energy: -267.171730 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -67.655 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: 414 Temperature: 1.050000 Total energy: -829.266046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.266046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.266046 (E_RNA) where: Base-Base interactions energy: -560.281 where: short stacking energy: -249.633 Base-Backbone interact. energy: 0.234 local terms energy: -269.219038 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -73.817 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -790.516214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.516214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.516214 (E_RNA) where: Base-Base interactions energy: -546.239 where: short stacking energy: -235.405 Base-Backbone interact. energy: -1.287 local terms energy: -242.990813 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -71.656 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -791.164232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.164232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.164232 (E_RNA) where: Base-Base interactions energy: -521.760 where: short stacking energy: -231.593 Base-Backbone interact. energy: -0.266 local terms energy: -269.138961 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -75.594 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -753.170583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.170583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.170583 (E_RNA) where: Base-Base interactions energy: -496.993 where: short stacking energy: -208.170 Base-Backbone interact. energy: -0.509 local terms energy: -255.669040 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -69.019 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: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -502.341795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.341795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.341795 (E_RNA) where: Base-Base interactions energy: -316.473 where: short stacking energy: -149.331 Base-Backbone interact. energy: 1.174 local terms energy: -187.043070 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -382.618362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.618362 (E_RNA) where: Base-Base interactions energy: -208.567 where: short stacking energy: -89.219 Base-Backbone interact. energy: -0.795 local terms energy: -173.255819 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -10.852 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -374.926763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.926763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.926763 (E_RNA) where: Base-Base interactions energy: -225.398 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.937 local terms energy: -148.592260 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -21.091 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -950.685543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.685543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.685543 (E_RNA) where: Base-Base interactions energy: -646.533 where: short stacking energy: -254.499 Base-Backbone interact. energy: -0.718 local terms energy: -303.434720 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -87.870 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: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -942.703490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.703490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.703490 (E_RNA) where: Base-Base interactions energy: -652.667 where: short stacking energy: -267.685 Base-Backbone interact. energy: -0.715 local terms energy: -289.321652 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -87.863 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -870.104044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.104044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.104044 (E_RNA) where: Base-Base interactions energy: -600.161 where: short stacking energy: -247.467 Base-Backbone interact. energy: -0.928 local terms energy: -269.014619 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -833.662160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.662160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.662160 (E_RNA) where: Base-Base interactions energy: -578.196 where: short stacking energy: -243.979 Base-Backbone interact. energy: -1.281 local terms energy: -254.185622 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -812.596854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.596854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.596854 (E_RNA) where: Base-Base interactions energy: -553.633 where: short stacking energy: -249.411 Base-Backbone interact. energy: -1.929 local terms energy: -257.035015 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -77.182 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -792.783326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.783326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.783326 (E_RNA) where: Base-Base interactions energy: -548.321 where: short stacking energy: -235.327 Base-Backbone interact. energy: -0.092 local terms energy: -244.370557 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -76.507 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -723.027246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.027246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.027246 (E_RNA) where: Base-Base interactions energy: -502.481 where: short stacking energy: -200.206 Base-Backbone interact. energy: 0.867 local terms energy: -221.413147 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -60.632 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -508.325708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.325708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.325708 (E_RNA) where: Base-Base interactions energy: -312.656 where: short stacking energy: -153.412 Base-Backbone interact. energy: 0.561 local terms energy: -196.230235 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -27.892 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -366.841968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.841968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.841968 (E_RNA) where: Base-Base interactions energy: -209.838 where: short stacking energy: -105.663 Base-Backbone interact. energy: -1.673 local terms energy: -155.331223 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -12.472 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -401.691985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.691985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.691985 (E_RNA) where: Base-Base interactions energy: -233.717 where: short stacking energy: -130.125 Base-Backbone interact. energy: 1.284 local terms energy: -169.258729 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -960.667397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.667397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.667397 (E_RNA) where: Base-Base interactions energy: -665.338 where: short stacking energy: -279.679 Base-Backbone interact. energy: 0.480 local terms energy: -295.810131 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -85.909 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -943.358019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.358019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.358019 (E_RNA) where: Base-Base interactions energy: -653.360 where: short stacking energy: -268.101 Base-Backbone interact. energy: -0.486 local terms energy: -289.511896 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -86.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -856.568267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.568267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.568267 (E_RNA) where: Base-Base interactions energy: -592.622 where: short stacking energy: -228.428 Base-Backbone interact. energy: 0.468 local terms energy: -264.413842 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -66.099 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -836.969664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.969664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.969664 (E_RNA) where: Base-Base interactions energy: -581.178 where: short stacking energy: -237.122 Base-Backbone interact. energy: 0.900 local terms energy: -256.691426 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -792.537225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.537225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.537225 (E_RNA) where: Base-Base interactions energy: -537.381 where: short stacking energy: -242.462 Base-Backbone interact. energy: -0.753 local terms energy: -254.403060 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -61.891 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -79.221 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -783.394345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.394345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.394345 (E_RNA) where: Base-Base interactions energy: -553.974 where: short stacking energy: -232.974 Base-Backbone interact. energy: 1.307 local terms energy: -230.727689 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -68.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -741.055641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.055641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.055641 (E_RNA) where: Base-Base interactions energy: -513.724 where: short stacking energy: -206.476 Base-Backbone interact. energy: 3.264 local terms energy: -230.595718 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -62.525 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -498.186967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.186967 (E_RNA) where: Base-Base interactions energy: -302.959 where: short stacking energy: -135.092 Base-Backbone interact. energy: -1.041 local terms energy: -194.186875 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -34.058 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: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -397.887856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.887856 (E_RNA) where: Base-Base interactions energy: -221.070 where: short stacking energy: -103.063 Base-Backbone interact. energy: 6.870 local terms energy: -183.687990 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -11.117 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -387.975897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975897 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -94.234 Base-Backbone interact. energy: -1.353 local terms energy: -156.934595 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -32.760 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -950.179356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.179356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.179356 (E_RNA) where: Base-Base interactions energy: -663.750 where: short stacking energy: -260.136 Base-Backbone interact. energy: 0.907 local terms energy: -287.336324 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -89.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -942.356581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.356581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.356581 (E_RNA) where: Base-Base interactions energy: -659.951 where: short stacking energy: -269.487 Base-Backbone interact. energy: 0.024 local terms energy: -282.429219 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -88.298 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -847.366669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.366669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.366669 (E_RNA) where: Base-Base interactions energy: -579.833 where: short stacking energy: -221.970 Base-Backbone interact. energy: -1.281 local terms energy: -266.252029 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -840.237831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.237831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.237831 (E_RNA) where: Base-Base interactions energy: -573.477 where: short stacking energy: -237.231 Base-Backbone interact. energy: 0.103 local terms energy: -266.864246 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -75.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -800.689583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.689583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.689583 (E_RNA) where: Base-Base interactions energy: -548.870 where: short stacking energy: -237.114 Base-Backbone interact. energy: 0.469 local terms energy: -252.288584 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -744.803125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.803125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.803125 (E_RNA) where: Base-Base interactions energy: -506.178 where: short stacking energy: -210.009 Base-Backbone interact. energy: 1.649 local terms energy: -240.273586 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -61.503 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -742.358720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.358720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.358720 (E_RNA) where: Base-Base interactions energy: -509.899 where: short stacking energy: -213.629 Base-Backbone interact. energy: 5.269 local terms energy: -237.728322 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -59.480 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: 417 Temperature: 1.250000 Total energy: -489.491886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.491886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491886 (E_RNA) where: Base-Base interactions energy: -293.128 where: short stacking energy: -133.761 Base-Backbone interact. energy: -1.939 local terms energy: -194.425020 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -351.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.604436 (E_RNA) where: Base-Base interactions energy: -201.473 where: short stacking energy: -104.434 Base-Backbone interact. energy: -0.755 local terms energy: -149.376587 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -392.651497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.651497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.651497 (E_RNA) where: Base-Base interactions energy: -204.453 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.843 local terms energy: -187.355216 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -960.587205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.587205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.587205 (E_RNA) where: Base-Base interactions energy: -679.336 where: short stacking energy: -270.708 Base-Backbone interact. energy: 0.749 local terms energy: -281.999910 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -85.579 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -924.863375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.863375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.863375 (E_RNA) where: Base-Base interactions energy: -655.585 where: short stacking energy: -259.057 Base-Backbone interact. energy: -0.628 local terms energy: -268.650107 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -81.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -854.723598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.723598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.723598 (E_RNA) where: Base-Base interactions energy: -583.286 where: short stacking energy: -251.405 Base-Backbone interact. energy: -0.091 local terms energy: -271.347312 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -81.431 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -847.753775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.753775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.753775 (E_RNA) where: Base-Base interactions energy: -609.087 where: short stacking energy: -250.514 Base-Backbone interact. energy: -2.130 local terms energy: -236.537575 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -795.839185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.839185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.839185 (E_RNA) where: Base-Base interactions energy: -545.786 where: short stacking energy: -233.085 Base-Backbone interact. energy: -0.240 local terms energy: -249.813934 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -74.539 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: 418 Temperature: 1.150000 Total energy: -747.480005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.480005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.480005 (E_RNA) where: Base-Base interactions energy: -512.393 where: short stacking energy: -234.449 Base-Backbone interact. energy: -0.972 local terms energy: -234.115361 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -63.276 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -739.817542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.817542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.817542 (E_RNA) where: Base-Base interactions energy: -485.588 where: short stacking energy: -202.525 Base-Backbone interact. energy: -0.522 local terms energy: -253.707395 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -467.927446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.927446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.927446 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -128.359 Base-Backbone interact. energy: 2.135 local terms energy: -167.136572 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -398.296664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.296664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.296664 (E_RNA) where: Base-Base interactions energy: -239.101 where: short stacking energy: -104.981 Base-Backbone interact. energy: 2.315 local terms energy: -161.511450 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -390.860582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.860582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860582 (E_RNA) where: Base-Base interactions energy: -225.942 where: short stacking energy: -94.382 Base-Backbone interact. energy: -1.180 local terms energy: -163.738846 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -958.221611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.221611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.221611 (E_RNA) where: Base-Base interactions energy: -659.020 where: short stacking energy: -274.984 Base-Backbone interact. energy: -0.854 local terms energy: -298.347765 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -88.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -943.514592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.514592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.514592 (E_RNA) where: Base-Base interactions energy: -651.404 where: short stacking energy: -265.708 Base-Backbone interact. energy: -0.873 local terms energy: -291.237616 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -86.241 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: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -867.387488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.387488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.387488 (E_RNA) where: Base-Base interactions energy: -589.562 where: short stacking energy: -256.047 Base-Backbone interact. energy: 0.576 local terms energy: -278.400901 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -79.250 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -848.529293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.529293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.529293 (E_RNA) where: Base-Base interactions energy: -581.423 where: short stacking energy: -233.933 Base-Backbone interact. energy: 0.010 local terms energy: -267.115791 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -802.165294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.165294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.165294 (E_RNA) where: Base-Base interactions energy: -533.823 where: short stacking energy: -247.342 Base-Backbone interact. energy: -0.927 local terms energy: -267.415646 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -75.179 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -772.951757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.951757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.951757 (E_RNA) where: Base-Base interactions energy: -530.383 where: short stacking energy: -219.017 Base-Backbone interact. energy: -0.364 local terms energy: -242.204090 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -774.183569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.183569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.183569 (E_RNA) where: Base-Base interactions energy: -505.984 where: short stacking energy: -221.077 Base-Backbone interact. energy: 0.927 local terms energy: -269.125931 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -72.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -515.324311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.324311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.324311 (E_RNA) where: Base-Base interactions energy: -317.276 where: short stacking energy: -133.332 Base-Backbone interact. energy: 1.487 local terms energy: -199.535533 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -28.447 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -456.764008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.764008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.764008 (E_RNA) where: Base-Base interactions energy: -281.763 where: short stacking energy: -118.491 Base-Backbone interact. energy: -4.476 local terms energy: -170.524719 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -20.637 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -352.406329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.406329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.406329 (E_RNA) where: Base-Base interactions energy: -190.517 where: short stacking energy: -87.707 Base-Backbone interact. energy: 2.707 local terms energy: -164.595939 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -957.922193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.922193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.922193 (E_RNA) where: Base-Base interactions energy: -662.255 where: short stacking energy: -263.171 Base-Backbone interact. energy: 0.906 local terms energy: -296.573630 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -83.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -935.676922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.676922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.676922 (E_RNA) where: Base-Base interactions energy: -649.508 where: short stacking energy: -258.608 Base-Backbone interact. energy: -1.683 local terms energy: -284.486112 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -78.083 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -844.634353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.634353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.634353 (E_RNA) where: Base-Base interactions energy: -574.244 where: short stacking energy: -238.509 Base-Backbone interact. energy: -0.356 local terms energy: -270.034412 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -74.311 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -845.064027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.064027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.064027 (E_RNA) where: Base-Base interactions energy: -574.884 where: short stacking energy: -242.898 Base-Backbone interact. energy: 0.953 local terms energy: -271.133238 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -76.761 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: 420 Temperature: 1.100000 Total energy: -788.769795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.769795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.769795 (E_RNA) where: Base-Base interactions energy: -532.478 where: short stacking energy: -226.378 Base-Backbone interact. energy: -0.693 local terms energy: -255.598655 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -69.997 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: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -779.024656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.024656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.024656 (E_RNA) where: Base-Base interactions energy: -529.856 where: short stacking energy: -225.380 Base-Backbone interact. energy: -0.024 local terms energy: -249.144593 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -74.299 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -787.042389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.042389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.042389 (E_RNA) where: Base-Base interactions energy: -546.275 where: short stacking energy: -233.126 Base-Backbone interact. energy: -1.788 local terms energy: -238.979345 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -66.949 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: 420 Temperature: 1.250000 Total energy: -540.182018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.182018 (E_RNA) where: Base-Base interactions energy: -341.583 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.673 local terms energy: -197.925539 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -420.438189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.438189 (E_RNA) where: Base-Base interactions energy: -248.955 where: short stacking energy: -115.051 Base-Backbone interact. energy: 4.373 local terms energy: -175.856602 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -409.249705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.249705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.249705 (E_RNA) where: Base-Base interactions energy: -240.946 where: short stacking energy: -110.878 Base-Backbone interact. energy: 2.717 local terms energy: -171.020589 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -954.378154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.378154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.378154 (E_RNA) where: Base-Base interactions energy: -658.418 where: short stacking energy: -255.730 Base-Backbone interact. energy: -0.647 local terms energy: -295.312666 where: bonds (distance) C4'-P energy: -61.187 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -82.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -946.912337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.912337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.912337 (E_RNA) where: Base-Base interactions energy: -669.694 where: short stacking energy: -266.858 Base-Backbone interact. energy: -2.092 local terms energy: -275.125437 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -82.746 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -843.512019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.512019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.512019 (E_RNA) where: Base-Base interactions energy: -582.259 where: short stacking energy: -266.542 Base-Backbone interact. energy: -1.524 local terms energy: -259.729251 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -75.719 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -846.512853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.512853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.512853 (E_RNA) where: Base-Base interactions energy: -582.187 where: short stacking energy: -213.384 Base-Backbone interact. energy: -0.638 local terms energy: -263.687818 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -62.417 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: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -802.183806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.183806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.183806 (E_RNA) where: Base-Base interactions energy: -541.721 where: short stacking energy: -230.824 Base-Backbone interact. energy: -0.678 local terms energy: -259.784907 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -780.501697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.501697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.501697 (E_RNA) where: Base-Base interactions energy: -541.325 where: short stacking energy: -237.721 Base-Backbone interact. energy: 0.578 local terms energy: -239.755328 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -716.065708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.065708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.065708 (E_RNA) where: Base-Base interactions energy: -483.469 where: short stacking energy: -212.522 Base-Backbone interact. energy: 1.281 local terms energy: -233.877450 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -66.520 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -494.253845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.253845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253845 (E_RNA) where: Base-Base interactions energy: -297.153 where: short stacking energy: -145.183 Base-Backbone interact. energy: 0.728 local terms energy: -197.828412 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -32.421 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -436.476060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.476060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.476060 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -129.727 Base-Backbone interact. energy: -1.071 local terms energy: -177.251081 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -422.606127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.606127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.606127 (E_RNA) where: Base-Base interactions energy: -249.347 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.217 local terms energy: -173.042569 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -961.842541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.842541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.842541 (E_RNA) where: Base-Base interactions energy: -673.668 where: short stacking energy: -269.321 Base-Backbone interact. energy: -1.414 local terms energy: -286.761118 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -44.923 tors. eta vs tors. theta energy: -83.734 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -926.535805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.535805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.535805 (E_RNA) where: Base-Base interactions energy: -650.720 where: short stacking energy: -261.652 Base-Backbone interact. energy: -1.587 local terms energy: -274.228609 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -890.499605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.499605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.499605 (E_RNA) where: Base-Base interactions energy: -619.954 where: short stacking energy: -247.936 Base-Backbone interact. energy: -1.318 local terms energy: -269.227492 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -826.542742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.542742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.542742 (E_RNA) where: Base-Base interactions energy: -564.763 where: short stacking energy: -239.739 Base-Backbone interact. energy: 0.377 local terms energy: -262.156756 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -73.014 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -777.850960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.850960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.850960 (E_RNA) where: Base-Base interactions energy: -519.261 where: short stacking energy: -220.124 Base-Backbone interact. energy: -0.264 local terms energy: -258.326526 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -64.475 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -778.651613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.651613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.651613 (E_RNA) where: Base-Base interactions energy: -536.788 where: short stacking energy: -236.788 Base-Backbone interact. energy: -1.008 local terms energy: -240.855782 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -683.881907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.881907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.881907 (E_RNA) where: Base-Base interactions energy: -449.036 where: short stacking energy: -197.279 Base-Backbone interact. energy: -0.394 local terms energy: -234.452216 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -512.383238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.383238 (E_RNA) where: Base-Base interactions energy: -331.008 where: short stacking energy: -143.002 Base-Backbone interact. energy: 0.864 local terms energy: -182.239253 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -19.094 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -406.915327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.915327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.915327 (E_RNA) where: Base-Base interactions energy: -253.715 where: short stacking energy: -111.525 Base-Backbone interact. energy: -1.209 local terms energy: -151.991092 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -14.492 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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -394.499139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.499139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.499139 (E_RNA) where: Base-Base interactions energy: -222.596 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.782 local terms energy: -171.121290 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -26.495 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -954.036262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.036262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.036262 (E_RNA) where: Base-Base interactions energy: -652.902 where: short stacking energy: -276.213 Base-Backbone interact. energy: -2.334 local terms energy: -298.799857 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -85.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -915.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.527931 (E_RNA) where: Base-Base interactions energy: -643.264 where: short stacking energy: -256.160 Base-Backbone interact. energy: -1.263 local terms energy: -271.000536 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -81.831 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -902.836954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.836954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.836954 (E_RNA) where: Base-Base interactions energy: -634.878 where: short stacking energy: -255.057 Base-Backbone interact. energy: 1.625 local terms energy: -269.584012 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -809.464737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.464737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.464737 (E_RNA) where: Base-Base interactions energy: -546.118 where: short stacking energy: -240.924 Base-Backbone interact. energy: -0.757 local terms energy: -262.589868 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -75.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -797.648638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.648638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.648638 (E_RNA) where: Base-Base interactions energy: -555.277 where: short stacking energy: -227.519 Base-Backbone interact. energy: -1.163 local terms energy: -241.208943 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -760.931330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.931330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.931330 (E_RNA) where: Base-Base interactions energy: -517.574 where: short stacking energy: -198.903 Base-Backbone interact. energy: -0.633 local terms energy: -242.724478 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -702.876569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.876569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.876569 (E_RNA) where: Base-Base interactions energy: -470.284 where: short stacking energy: -196.981 Base-Backbone interact. energy: 2.381 local terms energy: -234.973799 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -509.064651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.064651 (E_RNA) where: Base-Base interactions energy: -307.478 where: short stacking energy: -133.975 Base-Backbone interact. energy: -1.274 local terms energy: -200.312493 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -23.159 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: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -386.202227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.202227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.202227 (E_RNA) where: Base-Base interactions energy: -218.844 where: short stacking energy: -123.445 Base-Backbone interact. energy: -1.524 local terms energy: -165.833898 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -411.486617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.486617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.486617 (E_RNA) where: Base-Base interactions energy: -249.254 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.570 local terms energy: -161.662838 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -21.951 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -950.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.983820 (E_RNA) where: Base-Base interactions energy: -663.494 where: short stacking energy: -270.045 Base-Backbone interact. energy: -0.744 local terms energy: -286.745636 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -60.746 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -80.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -942.129155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.129155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.129155 (E_RNA) where: Base-Base interactions energy: -651.737 where: short stacking energy: -255.394 Base-Backbone interact. energy: -0.058 local terms energy: -290.334472 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -87.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -864.213237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.213237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.213237 (E_RNA) where: Base-Base interactions energy: -614.146 where: short stacking energy: -245.547 Base-Backbone interact. energy: -0.833 local terms energy: -249.233490 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -826.360877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.360877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.360877 (E_RNA) where: Base-Base interactions energy: -588.298 where: short stacking energy: -244.145 Base-Backbone interact. energy: 4.254 local terms energy: -242.316242 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -819.731622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.731622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.731622 (E_RNA) where: Base-Base interactions energy: -575.472 where: short stacking energy: -223.124 Base-Backbone interact. energy: -0.753 local terms energy: -243.507075 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -66.001 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -773.018855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.018855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.018855 (E_RNA) where: Base-Base interactions energy: -519.195 where: short stacking energy: -225.043 Base-Backbone interact. energy: -1.842 local terms energy: -251.982139 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -63.879 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -695.423311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.423311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.423311 (E_RNA) where: Base-Base interactions energy: -471.424 where: short stacking energy: -195.193 Base-Backbone interact. energy: 1.220 local terms energy: -225.219996 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -478.531244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.531244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.531244 (E_RNA) where: Base-Base interactions energy: -282.460 where: short stacking energy: -125.885 Base-Backbone interact. energy: 0.355 local terms energy: -196.425562 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -422.375314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.375314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.375314 (E_RNA) where: Base-Base interactions energy: -235.762 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.552 local terms energy: -186.061152 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -22.966 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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -414.375532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.375532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.375532 (E_RNA) where: Base-Base interactions energy: -241.914 where: short stacking energy: -125.483 Base-Backbone interact. energy: -1.431 local terms energy: -171.031316 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -965.583765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.583765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.583765 (E_RNA) where: Base-Base interactions energy: -672.258 where: short stacking energy: -266.059 Base-Backbone interact. energy: -1.444 local terms energy: -291.881644 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -84.812 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -934.991597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.991597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.991597 (E_RNA) where: Base-Base interactions energy: -647.604 where: short stacking energy: -259.793 Base-Backbone interact. energy: -0.853 local terms energy: -286.535454 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -83.184 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -871.674463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.674463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.674463 (E_RNA) where: Base-Base interactions energy: -603.559 where: short stacking energy: -246.654 Base-Backbone interact. energy: 0.023 local terms energy: -268.137994 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -67.561 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -845.017986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.017986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.017986 (E_RNA) where: Base-Base interactions energy: -582.310 where: short stacking energy: -237.192 Base-Backbone interact. energy: -0.469 local terms energy: -262.238763 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -76.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -809.898615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.898615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.898615 (E_RNA) where: Base-Base interactions energy: -562.984 where: short stacking energy: -238.211 Base-Backbone interact. energy: -1.067 local terms energy: -245.848222 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -767.932114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.932114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.932114 (E_RNA) where: Base-Base interactions energy: -548.987 where: short stacking energy: -231.669 Base-Backbone interact. energy: 2.339 local terms energy: -221.284235 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -643.990557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.990557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.990557 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -190.040 Base-Backbone interact. energy: -0.352 local terms energy: -204.328532 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -51.675 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: 425 Temperature: 1.250000 Total energy: -502.248907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.248907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.248907 (E_RNA) where: Base-Base interactions energy: -314.245 where: short stacking energy: -147.132 Base-Backbone interact. energy: -1.029 local terms energy: -186.973953 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -39.785 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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -421.703055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.703055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.703055 (E_RNA) where: Base-Base interactions energy: -256.301 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.733 local terms energy: -164.668752 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -20.651 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -404.711116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.711116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.711116 (E_RNA) where: Base-Base interactions energy: -246.268 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.424 local terms energy: -158.019435 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -946.064871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.064871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.064871 (E_RNA) where: Base-Base interactions energy: -648.383 where: short stacking energy: -252.114 Base-Backbone interact. energy: -1.265 local terms energy: -296.416581 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -82.551 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -939.633438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.633438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.633438 (E_RNA) where: Base-Base interactions energy: -658.935 where: short stacking energy: -255.225 Base-Backbone interact. energy: -2.578 local terms energy: -278.119650 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -86.679 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: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -874.786968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.786968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.786968 (E_RNA) where: Base-Base interactions energy: -600.811 where: short stacking energy: -226.636 Base-Backbone interact. energy: 0.076 local terms energy: -274.052306 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -846.011404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.011404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.011404 (E_RNA) where: Base-Base interactions energy: -588.870 where: short stacking energy: -240.117 Base-Backbone interact. energy: 2.185 local terms energy: -259.327144 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -75.687 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -811.154834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.154834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.154834 (E_RNA) where: Base-Base interactions energy: -552.441 where: short stacking energy: -240.310 Base-Backbone interact. energy: -0.583 local terms energy: -258.130477 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -764.165293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.165293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.165293 (E_RNA) where: Base-Base interactions energy: -500.061 where: short stacking energy: -209.501 Base-Backbone interact. energy: -0.433 local terms energy: -263.671874 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -656.202233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.202233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.202233 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -193.494 Base-Backbone interact. energy: 0.945 local terms energy: -218.223445 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -53.826 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -472.664958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.664958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.664958 (E_RNA) where: Base-Base interactions energy: -294.331 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.623 local terms energy: -177.710906 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -31.934 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: 426 Temperature: 1.300000 Total energy: -434.871221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.871221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.871221 (E_RNA) where: Base-Base interactions energy: -252.929 where: short stacking energy: -128.281 Base-Backbone interact. energy: 3.696 local terms energy: -185.637869 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -357.773350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.773350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.773350 (E_RNA) where: Base-Base interactions energy: -206.092 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.063 local terms energy: -151.618255 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -949.995864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.995864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.995864 (E_RNA) where: Base-Base interactions energy: -667.930 where: short stacking energy: -264.206 Base-Backbone interact. energy: 0.674 local terms energy: -282.739761 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -84.494 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -957.987427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.987427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.987427 (E_RNA) where: Base-Base interactions energy: -668.712 where: short stacking energy: -260.054 Base-Backbone interact. energy: 0.019 local terms energy: -289.294036 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -90.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -845.004019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.004019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.004019 (E_RNA) where: Base-Base interactions energy: -585.427 where: short stacking energy: -223.006 Base-Backbone interact. energy: -0.797 local terms energy: -258.779886 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -817.707791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.707791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.707791 (E_RNA) where: Base-Base interactions energy: -561.367 where: short stacking energy: -243.820 Base-Backbone interact. energy: -0.359 local terms energy: -255.981098 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -75.777 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: 427 Temperature: 1.100000 Total energy: -812.524608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.524608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.524608 (E_RNA) where: Base-Base interactions energy: -577.932 where: short stacking energy: -234.444 Base-Backbone interact. energy: -0.672 local terms energy: -233.920219 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -74.276 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -789.817961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.817961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.817961 (E_RNA) where: Base-Base interactions energy: -534.822 where: short stacking energy: -223.162 Base-Backbone interact. energy: -1.434 local terms energy: -253.562011 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -71.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -651.936795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.936795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.936795 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.083 local terms energy: -219.569388 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -495.402110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.402110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.402110 (E_RNA) where: Base-Base interactions energy: -298.850 where: short stacking energy: -131.344 Base-Backbone interact. energy: -2.896 local terms energy: -193.655821 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -414.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.375998 (E_RNA) where: Base-Base interactions energy: -244.059 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.636 local terms energy: -169.680520 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -14.341 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -304.046949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.046949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.046949 (E_RNA) where: Base-Base interactions energy: -157.020 where: short stacking energy: -66.173 Base-Backbone interact. energy: -1.893 local terms energy: -145.133620 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: 7.151 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: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -941.169684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.169684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.169684 (E_RNA) where: Base-Base interactions energy: -655.639 where: short stacking energy: -268.049 Base-Backbone interact. energy: -1.143 local terms energy: -284.387894 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -81.140 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -921.062683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.062683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.062683 (E_RNA) where: Base-Base interactions energy: -641.172 where: short stacking energy: -250.789 Base-Backbone interact. energy: -0.555 local terms energy: -279.335288 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -48.592 tors. eta vs tors. theta energy: -77.126 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -872.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.003445 (E_RNA) where: Base-Base interactions energy: -613.766 where: short stacking energy: -253.862 Base-Backbone interact. energy: -0.481 local terms energy: -257.756660 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -821.383096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.383096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.383096 (E_RNA) where: Base-Base interactions energy: -549.141 where: short stacking energy: -228.706 Base-Backbone interact. energy: -0.390 local terms energy: -271.851755 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -70.505 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -810.526847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.526847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.526847 (E_RNA) where: Base-Base interactions energy: -568.892 where: short stacking energy: -239.503 Base-Backbone interact. energy: -0.711 local terms energy: -240.924027 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -778.053432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.053432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.053432 (E_RNA) where: Base-Base interactions energy: -544.572 where: short stacking energy: -227.468 Base-Backbone interact. energy: 0.836 local terms energy: -234.317692 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -69.018 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -658.572075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.572075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.572075 (E_RNA) where: Base-Base interactions energy: -456.827 where: short stacking energy: -177.142 Base-Backbone interact. energy: 3.720 local terms energy: -205.465342 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -474.630313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.630313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.630313 (E_RNA) where: Base-Base interactions energy: -294.484 where: short stacking energy: -130.616 Base-Backbone interact. energy: -1.266 local terms energy: -178.880253 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -426.360627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.360627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.360627 (E_RNA) where: Base-Base interactions energy: -257.584 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.619 local terms energy: -168.157499 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -24.479 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -321.715812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.715812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.715812 (E_RNA) where: Base-Base interactions energy: -160.281 where: short stacking energy: -88.642 Base-Backbone interact. energy: 0.075 local terms energy: -161.509657 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -23.940 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: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -947.381587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.381587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.381587 (E_RNA) where: Base-Base interactions energy: -650.899 where: short stacking energy: -271.981 Base-Backbone interact. energy: -2.065 local terms energy: -294.417392 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -88.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -932.257711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.257711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.257711 (E_RNA) where: Base-Base interactions energy: -652.042 where: short stacking energy: -252.165 Base-Backbone interact. energy: -0.000 local terms energy: -280.215337 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -84.969 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -866.127330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.127330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.127330 (E_RNA) where: Base-Base interactions energy: -598.176 where: short stacking energy: -244.525 Base-Backbone interact. energy: 0.100 local terms energy: -268.051177 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -70.231 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -821.976448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.976448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.976448 (E_RNA) where: Base-Base interactions energy: -548.894 where: short stacking energy: -237.138 Base-Backbone interact. energy: -0.706 local terms energy: -272.377422 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -795.419227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.419227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.419227 (E_RNA) where: Base-Base interactions energy: -532.089 where: short stacking energy: -217.601 Base-Backbone interact. energy: -0.145 local terms energy: -263.184876 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -70.478 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -792.839299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.839299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.839299 (E_RNA) where: Base-Base interactions energy: -551.420 where: short stacking energy: -235.573 Base-Backbone interact. energy: -0.180 local terms energy: -241.239285 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -652.242727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.242727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.242727 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -183.259 Base-Backbone interact. energy: 1.384 local terms energy: -225.850324 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -47.042 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -469.448224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.448224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.448224 (E_RNA) where: Base-Base interactions energy: -285.511 where: short stacking energy: -122.195 Base-Backbone interact. energy: -0.422 local terms energy: -183.515007 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -26.706 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -423.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.052020 (E_RNA) where: Base-Base interactions energy: -245.782 where: short stacking energy: -122.898 Base-Backbone interact. energy: -1.207 local terms energy: -176.063344 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -19.969 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -320.765668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.765668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.765668 (E_RNA) where: Base-Base interactions energy: -165.593 where: short stacking energy: -75.726 Base-Backbone interact. energy: 0.895 local terms energy: -156.067711 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -932.483315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.483315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.483315 (E_RNA) where: Base-Base interactions energy: -641.992 where: short stacking energy: -263.074 Base-Backbone interact. energy: -0.710 local terms energy: -289.780457 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -82.812 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -927.855279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.855279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.855279 (E_RNA) where: Base-Base interactions energy: -657.264 where: short stacking energy: -255.980 Base-Backbone interact. energy: 1.473 local terms energy: -272.064714 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -82.940 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -861.515022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.515022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.515022 (E_RNA) where: Base-Base interactions energy: -611.016 where: short stacking energy: -249.793 Base-Backbone interact. energy: -2.569 local terms energy: -247.929898 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -819.250890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.250890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.250890 (E_RNA) where: Base-Base interactions energy: -555.986 where: short stacking energy: -223.923 Base-Backbone interact. energy: -0.282 local terms energy: -262.982634 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -792.388975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.388975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.388975 (E_RNA) where: Base-Base interactions energy: -532.273 where: short stacking energy: -222.890 Base-Backbone interact. energy: -0.939 local terms energy: -259.176603 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -68.840 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -784.354862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.354862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.354862 (E_RNA) where: Base-Base interactions energy: -536.599 where: short stacking energy: -227.266 Base-Backbone interact. energy: -1.359 local terms energy: -246.397135 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -66.973 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -634.294827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.294827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.294827 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -174.193 Base-Backbone interact. energy: 1.426 local terms energy: -206.110659 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -46.499 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -485.279468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.279468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.279468 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.292 local terms energy: -173.258215 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -431.401791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.401791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.401791 (E_RNA) where: Base-Base interactions energy: -254.304 where: short stacking energy: -104.418 Base-Backbone interact. energy: -3.991 local terms energy: -173.106211 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -17.933 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -312.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.126245 (E_RNA) where: Base-Base interactions energy: -160.968 where: short stacking energy: -74.459 Base-Backbone interact. energy: 1.771 local terms energy: -152.929464 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -928.528648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.528648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.528648 (E_RNA) where: Base-Base interactions energy: -645.213 where: short stacking energy: -262.965 Base-Backbone interact. energy: -0.446 local terms energy: -282.870184 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -78.325 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -894.831930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.831930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.831930 (E_RNA) where: Base-Base interactions energy: -610.025 where: short stacking energy: -250.291 Base-Backbone interact. energy: -1.869 local terms energy: -282.937403 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -914.023445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.023445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.023445 (E_RNA) where: Base-Base interactions energy: -639.409 where: short stacking energy: -263.402 Base-Backbone interact. energy: -1.207 local terms energy: -273.407289 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -86.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -836.164172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.164172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.164172 (E_RNA) where: Base-Base interactions energy: -567.132 where: short stacking energy: -243.490 Base-Backbone interact. energy: -0.228 local terms energy: -268.804261 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -79.873 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -806.652578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.652578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.652578 (E_RNA) where: Base-Base interactions energy: -545.676 where: short stacking energy: -236.963 Base-Backbone interact. energy: -0.854 local terms energy: -260.122833 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -77.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -789.521608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.521608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.521608 (E_RNA) where: Base-Base interactions energy: -524.417 where: short stacking energy: -229.733 Base-Backbone interact. energy: -0.618 local terms energy: -264.486093 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -69.325 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -635.340272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.340272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.340272 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -205.227 Base-Backbone interact. energy: 2.789 local terms energy: -206.825000 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -509.635464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.635464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.635464 (E_RNA) where: Base-Base interactions energy: -319.716 where: short stacking energy: -130.523 Base-Backbone interact. energy: -1.546 local terms energy: -188.373325 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -455.275183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.275183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.275183 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -125.104 Base-Backbone interact. energy: 3.396 local terms energy: -182.366969 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -20.722 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -367.781707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.781707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.781707 (E_RNA) where: Base-Base interactions energy: -193.897 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.639 local terms energy: -173.245435 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -940.107962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.107962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.107962 (E_RNA) where: Base-Base interactions energy: -655.173 where: short stacking energy: -272.726 Base-Backbone interact. energy: -1.221 local terms energy: -283.714025 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -77.992 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -908.602178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.602178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.602178 (E_RNA) where: Base-Base interactions energy: -628.915 where: short stacking energy: -264.348 Base-Backbone interact. energy: 1.666 local terms energy: -281.353592 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -45.169 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -921.950557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.950557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.950557 (E_RNA) where: Base-Base interactions energy: -651.019 where: short stacking energy: -255.807 Base-Backbone interact. energy: -2.168 local terms energy: -268.763778 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -78.354 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -828.715303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.715303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.715303 (E_RNA) where: Base-Base interactions energy: -558.553 where: short stacking energy: -232.094 Base-Backbone interact. energy: -0.035 local terms energy: -270.127289 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -817.881061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.881061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.881061 (E_RNA) where: Base-Base interactions energy: -571.921 where: short stacking energy: -217.424 Base-Backbone interact. energy: -1.720 local terms energy: -244.240230 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -72.929 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -770.541030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.541030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.541030 (E_RNA) where: Base-Base interactions energy: -537.097 where: short stacking energy: -222.716 Base-Backbone interact. energy: -0.838 local terms energy: -232.606117 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -71.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -630.880756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.880756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.880756 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -172.592 Base-Backbone interact. energy: 0.383 local terms energy: -208.850444 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -519.389857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.389857 (E_RNA) where: Base-Base interactions energy: -344.248 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.544 local terms energy: -174.597869 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -427.084005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.084005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084005 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -90.585 Base-Backbone interact. energy: -1.235 local terms energy: -178.196717 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -348.166704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.166704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.166704 (E_RNA) where: Base-Base interactions energy: -190.677 where: short stacking energy: -92.269 Base-Backbone interact. energy: -1.550 local terms energy: -155.939079 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -9.709 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -923.554346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.554346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.554346 (E_RNA) where: Base-Base interactions energy: -636.491 where: short stacking energy: -254.264 Base-Backbone interact. energy: -1.324 local terms energy: -285.739486 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -79.007 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: 433 Temperature: 0.950000 Total energy: -935.824561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.824561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.824561 (E_RNA) where: Base-Base interactions energy: -655.366 where: short stacking energy: -263.308 Base-Backbone interact. energy: -1.756 local terms energy: -278.702549 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -87.536 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: 433 Temperature: 1.000000 Total energy: -882.079307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.079307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.079307 (E_RNA) where: Base-Base interactions energy: -601.466 where: short stacking energy: -242.941 Base-Backbone interact. energy: 0.543 local terms energy: -281.156223 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -73.203 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -860.727302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.727302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.727302 (E_RNA) where: Base-Base interactions energy: -593.392 where: short stacking energy: -254.880 Base-Backbone interact. energy: 2.431 local terms energy: -269.766093 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -74.795 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: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -794.910547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.910547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.910547 (E_RNA) where: Base-Base interactions energy: -550.349 where: short stacking energy: -225.650 Base-Backbone interact. energy: -0.536 local terms energy: -244.025235 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -67.213 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -769.967063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.967063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.967063 (E_RNA) where: Base-Base interactions energy: -521.797 where: short stacking energy: -211.907 Base-Backbone interact. energy: -2.327 local terms energy: -245.842668 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -65.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -642.914421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.914421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.914421 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -185.749 Base-Backbone interact. energy: -1.589 local terms energy: -209.311078 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -48.344 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: 433 Temperature: 1.250000 Total energy: -493.864949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.864949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.864949 (E_RNA) where: Base-Base interactions energy: -336.145 where: short stacking energy: -134.975 Base-Backbone interact. energy: -0.169 local terms energy: -157.551615 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -28.779 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -441.300813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.300813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.300813 (E_RNA) where: Base-Base interactions energy: -265.892 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.590 local terms energy: -174.819327 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -396.304082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.304082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.304082 (E_RNA) where: Base-Base interactions energy: -202.521 where: short stacking energy: -103.933 Base-Backbone interact. energy: 1.901 local terms energy: -195.684647 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -970.053605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.053605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.053605 (E_RNA) where: Base-Base interactions energy: -681.002 where: short stacking energy: -266.226 Base-Backbone interact. energy: -3.989 local terms energy: -285.063053 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -83.572 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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -930.199319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.199319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.199319 (E_RNA) where: Base-Base interactions energy: -651.046 where: short stacking energy: -258.200 Base-Backbone interact. energy: -0.977 local terms energy: -278.176724 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -75.191 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -874.770113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.770113 (E_RNA) where: Base-Base interactions energy: -603.381 where: short stacking energy: -247.977 Base-Backbone interact. energy: 0.572 local terms energy: -271.961141 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -73.385 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -849.531647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.531647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.531647 (E_RNA) where: Base-Base interactions energy: -576.985 where: short stacking energy: -243.687 Base-Backbone interact. energy: -0.845 local terms energy: -271.702008 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -810.406777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.406777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.406777 (E_RNA) where: Base-Base interactions energy: -542.316 where: short stacking energy: -226.196 Base-Backbone interact. energy: -2.977 local terms energy: -265.113340 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -80.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -755.444918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.444918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.444918 (E_RNA) where: Base-Base interactions energy: -495.573 where: short stacking energy: -195.863 Base-Backbone interact. energy: -0.235 local terms energy: -259.636567 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -64.077 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -646.170580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.170580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.170580 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -183.062 Base-Backbone interact. energy: -1.688 local terms energy: -214.677296 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -525.438992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.438992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438992 (E_RNA) where: Base-Base interactions energy: -305.384 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.238 local terms energy: -219.816733 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -43.133 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -455.783843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.783843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.783843 (E_RNA) where: Base-Base interactions energy: -286.441 where: short stacking energy: -122.906 Base-Backbone interact. energy: -0.984 local terms energy: -168.358584 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -17.308 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -394.439548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.439548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.439548 (E_RNA) where: Base-Base interactions energy: -259.436 where: short stacking energy: -120.267 Base-Backbone interact. energy: 2.103 local terms energy: -137.106054 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -12.167 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: 435 Temperature: 0.900000 Total energy: -951.627515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.627515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.627515 (E_RNA) where: Base-Base interactions energy: -668.667 where: short stacking energy: -257.748 Base-Backbone interact. energy: 0.110 local terms energy: -283.070070 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -83.216 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: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -929.673268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.673268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.673268 (E_RNA) where: Base-Base interactions energy: -649.334 where: short stacking energy: -270.935 Base-Backbone interact. energy: -2.303 local terms energy: -278.036565 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -38.909 tors. eta vs tors. theta energy: -85.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -889.387040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.387040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.387040 (E_RNA) where: Base-Base interactions energy: -615.299 where: short stacking energy: -242.427 Base-Backbone interact. energy: -2.167 local terms energy: -271.921439 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -74.282 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -852.355002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.355002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.355002 (E_RNA) where: Base-Base interactions energy: -601.186 where: short stacking energy: -246.425 Base-Backbone interact. energy: -2.025 local terms energy: -249.143577 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -71.680 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -810.660971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.660971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.660971 (E_RNA) where: Base-Base interactions energy: -555.965 where: short stacking energy: -235.607 Base-Backbone interact. energy: -0.034 local terms energy: -254.661441 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -78.221 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: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -739.870282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.870282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.870282 (E_RNA) where: Base-Base interactions energy: -493.200 where: short stacking energy: -212.739 Base-Backbone interact. energy: -0.401 local terms energy: -246.269721 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -673.588739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.588739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.588739 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -191.642 Base-Backbone interact. energy: -1.081 local terms energy: -223.760689 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -53.433 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -479.631396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.631396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.631396 (E_RNA) where: Base-Base interactions energy: -297.078 where: short stacking energy: -146.461 Base-Backbone interact. energy: 1.405 local terms energy: -183.958930 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -23.825 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: 435 Temperature: 1.300000 Total energy: -476.540305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.540305 (E_RNA) where: Base-Base interactions energy: -281.814 where: short stacking energy: -142.212 Base-Backbone interact. energy: -0.850 local terms energy: -193.876689 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -28.304 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: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -369.207674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.207674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.207674 (E_RNA) where: Base-Base interactions energy: -216.690 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.625 local terms energy: -151.892345 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -10.959 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: 436 Temperature: 0.900000 Total energy: -953.599669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.599669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.599669 (E_RNA) where: Base-Base interactions energy: -654.670 where: short stacking energy: -264.683 Base-Backbone interact. energy: -0.853 local terms energy: -298.076332 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -84.056 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -920.575863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.575863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.575863 (E_RNA) where: Base-Base interactions energy: -651.162 where: short stacking energy: -259.697 Base-Backbone interact. energy: -1.903 local terms energy: -267.510209 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -74.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -865.474312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.474312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.474312 (E_RNA) where: Base-Base interactions energy: -606.962 where: short stacking energy: -255.831 Base-Backbone interact. energy: -0.041 local terms energy: -258.471318 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -872.877516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.877516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.877516 (E_RNA) where: Base-Base interactions energy: -605.716 where: short stacking energy: -263.802 Base-Backbone interact. energy: -0.559 local terms energy: -266.602906 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -76.773 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -825.607846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.607846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.607846 (E_RNA) where: Base-Base interactions energy: -553.222 where: short stacking energy: -243.908 Base-Backbone interact. energy: -0.936 local terms energy: -271.449759 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -78.840 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -776.590944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.590944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.590944 (E_RNA) where: Base-Base interactions energy: -516.417 where: short stacking energy: -219.480 Base-Backbone interact. energy: -0.696 local terms energy: -259.478111 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -66.762 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: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -689.832772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.832772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.832772 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -193.042 Base-Backbone interact. energy: -0.872 local terms energy: -248.570705 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -478.258009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.258009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.258009 (E_RNA) where: Base-Base interactions energy: -295.833 where: short stacking energy: -134.977 Base-Backbone interact. energy: 2.246 local terms energy: -184.670783 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -22.987 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -515.897523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.897523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897523 (E_RNA) where: Base-Base interactions energy: -321.701 where: short stacking energy: -144.576 Base-Backbone interact. energy: -1.620 local terms energy: -192.577118 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -381.413645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.413645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.413645 (E_RNA) where: Base-Base interactions energy: -216.215 where: short stacking energy: -108.142 Base-Backbone interact. energy: -2.222 local terms energy: -162.976178 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.074 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -956.113186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.113186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.113186 (E_RNA) where: Base-Base interactions energy: -657.390 where: short stacking energy: -259.877 Base-Backbone interact. energy: -1.107 local terms energy: -297.616017 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -87.291 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -935.438342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.438342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.438342 (E_RNA) where: Base-Base interactions energy: -648.938 where: short stacking energy: -255.248 Base-Backbone interact. energy: -0.652 local terms energy: -285.848308 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -78.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -868.468717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.468717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.468717 (E_RNA) where: Base-Base interactions energy: -605.389 where: short stacking energy: -245.681 Base-Backbone interact. energy: -1.035 local terms energy: -262.044607 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -73.199 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -844.053811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.053811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.053811 (E_RNA) where: Base-Base interactions energy: -580.143 where: short stacking energy: -227.777 Base-Backbone interact. energy: -2.115 local terms energy: -261.794907 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -801.826084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.826084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.826084 (E_RNA) where: Base-Base interactions energy: -533.411 where: short stacking energy: -229.301 Base-Backbone interact. energy: 0.433 local terms energy: -268.847992 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -69.107 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -737.333086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.333086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.333086 (E_RNA) where: Base-Base interactions energy: -498.368 where: short stacking energy: -204.241 Base-Backbone interact. energy: -1.685 local terms energy: -237.280194 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -63.260 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -709.814546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.814546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.814546 (E_RNA) where: Base-Base interactions energy: -492.077 where: short stacking energy: -206.365 Base-Backbone interact. energy: -0.114 local terms energy: -217.623858 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -527.181172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.181172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.181172 (E_RNA) where: Base-Base interactions energy: -322.107 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.717 local terms energy: -204.357757 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -438.656206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.656206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656206 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -128.530 Base-Backbone interact. energy: -1.296 local terms energy: -184.442488 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -382.857583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.857583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.857583 (E_RNA) where: Base-Base interactions energy: -208.453 where: short stacking energy: -106.361 Base-Backbone interact. energy: -1.149 local terms energy: -173.255804 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -31.671 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -953.503067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.503067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.503067 (E_RNA) where: Base-Base interactions energy: -666.057 where: short stacking energy: -263.260 Base-Backbone interact. energy: -1.813 local terms energy: -285.632809 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -85.678 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -913.719527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.719527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.719527 (E_RNA) where: Base-Base interactions energy: -637.376 where: short stacking energy: -263.276 Base-Backbone interact. energy: -0.785 local terms energy: -275.558161 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -77.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -863.595686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.595686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.595686 (E_RNA) where: Base-Base interactions energy: -605.486 where: short stacking energy: -245.684 Base-Backbone interact. energy: 1.816 local terms energy: -259.925372 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -852.928674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.928674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.928674 (E_RNA) where: Base-Base interactions energy: -593.058 where: short stacking energy: -239.250 Base-Backbone interact. energy: -0.115 local terms energy: -259.755931 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -74.462 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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -825.038075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.038075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.038075 (E_RNA) where: Base-Base interactions energy: -575.163 where: short stacking energy: -252.703 Base-Backbone interact. energy: -0.384 local terms energy: -249.490766 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -82.373 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -754.006153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.006153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.006153 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -219.490 Base-Backbone interact. energy: -1.234 local terms energy: -223.549777 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -667.163080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.163080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.163080 (E_RNA) where: Base-Base interactions energy: -446.914 where: short stacking energy: -169.562 Base-Backbone interact. energy: -1.452 local terms energy: -218.797159 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -492.997720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.997720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.997720 (E_RNA) where: Base-Base interactions energy: -280.476 where: short stacking energy: -138.944 Base-Backbone interact. energy: -1.408 local terms energy: -211.113448 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -29.593 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -399.387226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.387226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.387226 (E_RNA) where: Base-Base interactions energy: -219.362 where: short stacking energy: -109.707 Base-Backbone interact. energy: -0.635 local terms energy: -179.390424 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -376.355192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.355192 (E_RNA) where: Base-Base interactions energy: -197.428 where: short stacking energy: -98.429 Base-Backbone interact. energy: -0.847 local terms energy: -178.079904 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -949.298338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.298338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.298338 (E_RNA) where: Base-Base interactions energy: -662.206 where: short stacking energy: -258.889 Base-Backbone interact. energy: -1.295 local terms energy: -285.797275 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -84.425 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -906.054266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.054266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.054266 (E_RNA) where: Base-Base interactions energy: -636.979 where: short stacking energy: -257.124 Base-Backbone interact. energy: -0.318 local terms energy: -268.757707 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -75.330 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -872.703891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.703891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.703891 (E_RNA) where: Base-Base interactions energy: -605.470 where: short stacking energy: -262.267 Base-Backbone interact. energy: -0.502 local terms energy: -266.732201 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -76.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -836.395049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.395049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.395049 (E_RNA) where: Base-Base interactions energy: -575.894 where: short stacking energy: -249.184 Base-Backbone interact. energy: -0.317 local terms energy: -260.183537 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -77.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -830.129642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.129642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.129642 (E_RNA) where: Base-Base interactions energy: -571.796 where: short stacking energy: -240.344 Base-Backbone interact. energy: 0.079 local terms energy: -258.412907 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -78.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -666.204266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.204266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.204266 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -178.971 Base-Backbone interact. energy: -1.188 local terms energy: -224.241579 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -751.538103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.538103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.538103 (E_RNA) where: Base-Base interactions energy: -509.090 where: short stacking energy: -224.676 Base-Backbone interact. energy: -1.401 local terms energy: -241.046756 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -489.807484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.807484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.807484 (E_RNA) where: Base-Base interactions energy: -290.095 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.608 local terms energy: -199.104844 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -447.653182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.653182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.653182 (E_RNA) where: Base-Base interactions energy: -242.222 where: short stacking energy: -118.236 Base-Backbone interact. energy: -1.757 local terms energy: -203.674082 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -387.429251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.429251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.429251 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -109.657 Base-Backbone interact. energy: -0.731 local terms energy: -159.560649 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -954.384095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.384095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.384095 (E_RNA) where: Base-Base interactions energy: -675.801 where: short stacking energy: -266.882 Base-Backbone interact. energy: -3.642 local terms energy: -274.941352 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -87.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -901.601804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.601804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.601804 (E_RNA) where: Base-Base interactions energy: -630.071 where: short stacking energy: -245.375 Base-Backbone interact. energy: -0.809 local terms energy: -270.721892 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -75.318 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -863.330243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.330243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.330243 (E_RNA) where: Base-Base interactions energy: -604.684 where: short stacking energy: -234.679 Base-Backbone interact. energy: -0.494 local terms energy: -258.152599 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -74.142 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -839.686541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.686541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.686541 (E_RNA) where: Base-Base interactions energy: -570.117 where: short stacking energy: -246.051 Base-Backbone interact. energy: 0.318 local terms energy: -269.888029 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -80.234 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -829.784102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.784102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.784102 (E_RNA) where: Base-Base interactions energy: -557.839 where: short stacking energy: -228.320 Base-Backbone interact. energy: -0.809 local terms energy: -271.135958 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -77.332 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -634.259804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.259804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.259804 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -175.690 Base-Backbone interact. energy: -0.493 local terms energy: -225.824802 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -733.662749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.662749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.662749 (E_RNA) where: Base-Base interactions energy: -485.781 where: short stacking energy: -201.075 Base-Backbone interact. energy: -0.627 local terms energy: -247.254933 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -64.890 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -518.177321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.177321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.177321 (E_RNA) where: Base-Base interactions energy: -343.535 where: short stacking energy: -144.432 Base-Backbone interact. energy: 0.578 local terms energy: -175.220580 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -442.550606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.550606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.550606 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -135.580 Base-Backbone interact. energy: 0.201 local terms energy: -167.780231 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -28.884 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -356.022041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.022041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.022041 (E_RNA) where: Base-Base interactions energy: -200.477 where: short stacking energy: -93.453 Base-Backbone interact. energy: -0.710 local terms energy: -154.835374 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -948.843852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.843852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.843852 (E_RNA) where: Base-Base interactions energy: -662.610 where: short stacking energy: -271.681 Base-Backbone interact. energy: -1.353 local terms energy: -284.880855 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -84.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -903.465972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.465972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.465972 (E_RNA) where: Base-Base interactions energy: -629.606 where: short stacking energy: -242.992 Base-Backbone interact. energy: 1.615 local terms energy: -275.474962 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -850.019476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.019476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.019476 (E_RNA) where: Base-Base interactions energy: -579.511 where: short stacking energy: -239.609 Base-Backbone interact. energy: 0.047 local terms energy: -270.556067 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -71.231 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -828.468006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.468006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.468006 (E_RNA) where: Base-Base interactions energy: -562.342 where: short stacking energy: -227.858 Base-Backbone interact. energy: -1.045 local terms energy: -265.081018 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -69.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -828.591607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.591607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.591607 (E_RNA) where: Base-Base interactions energy: -549.749 where: short stacking energy: -246.558 Base-Backbone interact. energy: -0.297 local terms energy: -278.545070 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -83.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -768.575960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.575960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.575960 (E_RNA) where: Base-Base interactions energy: -525.540 where: short stacking energy: -224.194 Base-Backbone interact. energy: -0.673 local terms energy: -242.362551 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -686.741141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.741141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.741141 (E_RNA) where: Base-Base interactions energy: -485.590 where: short stacking energy: -200.699 Base-Backbone interact. energy: 0.970 local terms energy: -202.120536 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -54.589 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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -533.826021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826021 (E_RNA) where: Base-Base interactions energy: -323.571 where: short stacking energy: -145.664 Base-Backbone interact. energy: -1.264 local terms energy: -208.991322 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -428.293591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.293591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.293591 (E_RNA) where: Base-Base interactions energy: -236.515 where: short stacking energy: -118.385 Base-Backbone interact. energy: -1.521 local terms energy: -190.256749 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -22.904 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -352.758433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.758433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.758433 (E_RNA) where: Base-Base interactions energy: -189.447 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.734 local terms energy: -162.577362 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -971.230514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.230514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.230514 (E_RNA) where: Base-Base interactions energy: -673.635 where: short stacking energy: -271.890 Base-Backbone interact. energy: -1.522 local terms energy: -296.073017 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -85.077 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -905.614652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.614652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.614652 (E_RNA) where: Base-Base interactions energy: -624.718 where: short stacking energy: -238.841 Base-Backbone interact. energy: -0.709 local terms energy: -280.187873 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -875.825834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.825834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.825834 (E_RNA) where: Base-Base interactions energy: -613.480 where: short stacking energy: -242.876 Base-Backbone interact. energy: -1.057 local terms energy: -261.289135 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -819.169795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.169795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.169795 (E_RNA) where: Base-Base interactions energy: -566.140 where: short stacking energy: -225.674 Base-Backbone interact. energy: 2.461 local terms energy: -255.490544 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -801.098337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.098337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.098337 (E_RNA) where: Base-Base interactions energy: -556.855 where: short stacking energy: -237.937 Base-Backbone interact. energy: 2.274 local terms energy: -246.517723 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -804.951373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.951373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.951373 (E_RNA) where: Base-Base interactions energy: -551.958 where: short stacking energy: -238.978 Base-Backbone interact. energy: -0.628 local terms energy: -252.364824 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -79.504 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: 442 Temperature: 1.200000 Total energy: -688.745375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.745375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.745375 (E_RNA) where: Base-Base interactions energy: -460.252 where: short stacking energy: -198.177 Base-Backbone interact. energy: 1.704 local terms energy: -230.197831 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -55.892 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -547.721006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.721006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721006 (E_RNA) where: Base-Base interactions energy: -348.724 where: short stacking energy: -149.272 Base-Backbone interact. energy: 2.165 local terms energy: -201.161671 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -40.798 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -382.309905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.309905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309905 (E_RNA) where: Base-Base interactions energy: -207.473 where: short stacking energy: -106.680 Base-Backbone interact. energy: -0.803 local terms energy: -174.034484 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -9.738 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -387.037426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.037426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.037426 (E_RNA) where: Base-Base interactions energy: -222.627 where: short stacking energy: -110.706 Base-Backbone interact. energy: 1.627 local terms energy: -166.037197 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -969.259699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.259699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.259699 (E_RNA) where: Base-Base interactions energy: -678.943 where: short stacking energy: -275.706 Base-Backbone interact. energy: -0.749 local terms energy: -289.568085 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -87.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -912.415956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.415956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.415956 (E_RNA) where: Base-Base interactions energy: -634.546 where: short stacking energy: -256.480 Base-Backbone interact. energy: 0.527 local terms energy: -278.397135 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -83.896 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -896.749676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.749676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.749676 (E_RNA) where: Base-Base interactions energy: -620.359 where: short stacking energy: -243.844 Base-Backbone interact. energy: 0.032 local terms energy: -276.422614 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -76.886 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -819.734297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.734297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.734297 (E_RNA) where: Base-Base interactions energy: -566.407 where: short stacking energy: -232.272 Base-Backbone interact. energy: -1.179 local terms energy: -252.148202 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -75.301 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: 443 Temperature: 1.100000 Total energy: -806.144614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.144614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.144614 (E_RNA) where: Base-Base interactions energy: -553.724 where: short stacking energy: -244.356 Base-Backbone interact. energy: -0.153 local terms energy: -252.267584 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -68.830 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -766.737719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.737719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.737719 (E_RNA) where: Base-Base interactions energy: -523.830 where: short stacking energy: -231.354 Base-Backbone interact. energy: 2.690 local terms energy: -245.597362 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -71.997 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: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -734.708418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.708418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.708418 (E_RNA) where: Base-Base interactions energy: -509.415 where: short stacking energy: -230.388 Base-Backbone interact. energy: -1.784 local terms energy: -223.508523 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -66.130 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -565.115687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.115687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.115687 (E_RNA) where: Base-Base interactions energy: -363.545 where: short stacking energy: -157.774 Base-Backbone interact. energy: 6.901 local terms energy: -208.472254 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -44.506 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -380.096021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.096021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096021 (E_RNA) where: Base-Base interactions energy: -208.255 where: short stacking energy: -107.547 Base-Backbone interact. energy: 2.077 local terms energy: -173.917507 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -392.195339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.195339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.195339 (E_RNA) where: Base-Base interactions energy: -231.669 where: short stacking energy: -104.171 Base-Backbone interact. energy: -1.429 local terms energy: -159.096549 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -10.133 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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -969.978680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.978680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.978680 (E_RNA) where: Base-Base interactions energy: -662.428 where: short stacking energy: -259.673 Base-Backbone interact. energy: -2.073 local terms energy: -305.478065 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -87.699 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -912.707722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.707722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.707722 (E_RNA) where: Base-Base interactions energy: -649.095 where: short stacking energy: -252.255 Base-Backbone interact. energy: -0.299 local terms energy: -263.314498 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -79.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -900.390080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.390080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.390080 (E_RNA) where: Base-Base interactions energy: -629.796 where: short stacking energy: -255.435 Base-Backbone interact. energy: -0.660 local terms energy: -269.934071 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -78.044 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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -812.517253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.517253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.517253 (E_RNA) where: Base-Base interactions energy: -555.658 where: short stacking energy: -220.467 Base-Backbone interact. energy: -0.820 local terms energy: -256.038677 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -70.248 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -782.395197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.395197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.395197 (E_RNA) where: Base-Base interactions energy: -549.383 where: short stacking energy: -223.770 Base-Backbone interact. energy: -0.705 local terms energy: -232.307768 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -787.235143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.235143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.235143 (E_RNA) where: Base-Base interactions energy: -538.205 where: short stacking energy: -235.705 Base-Backbone interact. energy: 0.588 local terms energy: -249.617512 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -738.985643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.985643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.985643 (E_RNA) where: Base-Base interactions energy: -486.419 where: short stacking energy: -215.551 Base-Backbone interact. energy: -0.585 local terms energy: -251.981326 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -577.674553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.674553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674553 (E_RNA) where: Base-Base interactions energy: -377.173 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.382 local terms energy: -200.119389 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -399.240164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.240164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.240164 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.373 local terms energy: -170.648010 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -11.969 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -350.785286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.785286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.785286 (E_RNA) where: Base-Base interactions energy: -188.295 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.221 local terms energy: -162.269878 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -10.929 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: 445 Temperature: 0.900000 Total energy: -962.135811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.135811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.135811 (E_RNA) where: Base-Base interactions energy: -658.073 where: short stacking energy: -276.024 Base-Backbone interact. energy: -2.448 local terms energy: -301.614688 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -86.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -911.831924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.831924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.831924 (E_RNA) where: Base-Base interactions energy: -639.635 where: short stacking energy: -248.661 Base-Backbone interact. energy: -0.068 local terms energy: -272.129359 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -889.802245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.802245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.802245 (E_RNA) where: Base-Base interactions energy: -606.492 where: short stacking energy: -251.691 Base-Backbone interact. energy: 2.364 local terms energy: -285.673991 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -85.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -831.763909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.763909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.763909 (E_RNA) where: Base-Base interactions energy: -553.894 where: short stacking energy: -239.650 Base-Backbone interact. energy: -0.990 local terms energy: -276.879729 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -804.759036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.759036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.759036 (E_RNA) where: Base-Base interactions energy: -557.948 where: short stacking energy: -239.338 Base-Backbone interact. energy: -1.081 local terms energy: -245.730721 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -69.909 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: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -764.713120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.713120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.713120 (E_RNA) where: Base-Base interactions energy: -513.351 where: short stacking energy: -211.903 Base-Backbone interact. energy: -0.413 local terms energy: -250.948560 where: bonds (distance) C4'-P energy: -55.628 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -66.907 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -743.716983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.716983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.716983 (E_RNA) where: Base-Base interactions energy: -507.316 where: short stacking energy: -220.322 Base-Backbone interact. energy: -0.567 local terms energy: -235.833988 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -68.751 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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -598.951250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951250 (E_RNA) where: Base-Base interactions energy: -384.974 where: short stacking energy: -167.112 Base-Backbone interact. energy: -1.186 local terms energy: -212.790673 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -410.383102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.383102 (E_RNA) where: Base-Base interactions energy: -236.361 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.553 local terms energy: -173.469672 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -29.133 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -357.613055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.613055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.613055 (E_RNA) where: Base-Base interactions energy: -182.626 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.548 local terms energy: -174.439042 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -956.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.793739 (E_RNA) where: Base-Base interactions energy: -663.315 where: short stacking energy: -263.509 Base-Backbone interact. energy: -0.946 local terms energy: -292.532610 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -86.924 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -906.152592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.152592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.152592 (E_RNA) where: Base-Base interactions energy: -621.425 where: short stacking energy: -241.561 Base-Backbone interact. energy: -1.006 local terms energy: -283.721430 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -76.914 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: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -891.004769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.004769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.004769 (E_RNA) where: Base-Base interactions energy: -619.286 where: short stacking energy: -250.839 Base-Backbone interact. energy: -0.970 local terms energy: -270.749232 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -76.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -820.262143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.262143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.262143 (E_RNA) where: Base-Base interactions energy: -551.770 where: short stacking energy: -235.807 Base-Backbone interact. energy: 2.601 local terms energy: -271.092917 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -73.958 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: 446 Temperature: 1.100000 Total energy: -823.599317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.599317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.599317 (E_RNA) where: Base-Base interactions energy: -570.953 where: short stacking energy: -234.908 Base-Backbone interact. energy: -1.294 local terms energy: -251.353081 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -782.487688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.487688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.487688 (E_RNA) where: Base-Base interactions energy: -526.059 where: short stacking energy: -230.218 Base-Backbone interact. energy: -0.507 local terms energy: -255.922005 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -69.579 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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -743.260102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.260102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.260102 (E_RNA) where: Base-Base interactions energy: -511.772 where: short stacking energy: -216.250 Base-Backbone interact. energy: 4.590 local terms energy: -236.078583 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -644.437109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.437109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.437109 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -179.376 Base-Backbone interact. energy: -0.486 local terms energy: -223.484432 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -389.811449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.811449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.811449 (E_RNA) where: Base-Base interactions energy: -231.143 where: short stacking energy: -114.864 Base-Backbone interact. energy: 0.338 local terms energy: -159.006883 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -354.644906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.644906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.644906 (E_RNA) where: Base-Base interactions energy: -196.394 where: short stacking energy: -90.949 Base-Backbone interact. energy: -1.023 local terms energy: -157.228253 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: 10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -946.888418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.888418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.888418 (E_RNA) where: Base-Base interactions energy: -659.280 where: short stacking energy: -264.019 Base-Backbone interact. energy: -0.539 local terms energy: -287.069156 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -83.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -924.637517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.637517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.637517 (E_RNA) where: Base-Base interactions energy: -653.975 where: short stacking energy: -259.590 Base-Backbone interact. energy: 1.647 local terms energy: -272.309532 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -77.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -866.239731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.239731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.239731 (E_RNA) where: Base-Base interactions energy: -601.033 where: short stacking energy: -238.619 Base-Backbone interact. energy: -2.055 local terms energy: -263.151201 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -835.109966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.109966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.109966 (E_RNA) where: Base-Base interactions energy: -564.994 where: short stacking energy: -223.977 Base-Backbone interact. energy: -0.801 local terms energy: -269.314789 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -793.016115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.016115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.016115 (E_RNA) where: Base-Base interactions energy: -529.848 where: short stacking energy: -232.197 Base-Backbone interact. energy: 0.837 local terms energy: -264.005096 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -65.307 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -777.382201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.382201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.382201 (E_RNA) where: Base-Base interactions energy: -538.561 where: short stacking energy: -224.615 Base-Backbone interact. energy: 2.411 local terms energy: -241.232220 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -67.549 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -667.876815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.876815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.876815 (E_RNA) where: Base-Base interactions energy: -458.811 where: short stacking energy: -188.956 Base-Backbone interact. energy: -0.887 local terms energy: -208.178436 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -644.075244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.075244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.075244 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -179.801 Base-Backbone interact. energy: -1.111 local terms energy: -221.988014 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -411.768872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.768872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.768872 (E_RNA) where: Base-Base interactions energy: -252.993 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.430 local terms energy: -158.345732 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -18.780 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -330.933664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.933664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.933664 (E_RNA) where: Base-Base interactions energy: -167.013 where: short stacking energy: -64.946 Base-Backbone interact. energy: -1.203 local terms energy: -162.718293 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 0.675 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) out arg RESULTS//1/MicC-0e39cd6a_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -958.397779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.397779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.397779 (E_RNA) where: Base-Base interactions energy: -664.474 where: short stacking energy: -269.445 Base-Backbone interact. energy: -1.274 local terms energy: -292.649449 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -88.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -912.453673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.453673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.453673 (E_RNA) where: Base-Base interactions energy: -648.157 where: short stacking energy: -250.259 Base-Backbone interact. energy: 2.967 local terms energy: -267.263485 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -75.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -853.042412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.042412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.042412 (E_RNA) where: Base-Base interactions energy: -603.625 where: short stacking energy: -247.778 Base-Backbone interact. energy: 2.041 local terms energy: -251.458379 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -71.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -859.551224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.551224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.551224 (E_RNA) where: Base-Base interactions energy: -598.370 where: short stacking energy: -240.758 Base-Backbone interact. energy: -1.253 local terms energy: -259.927891 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -77.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -795.531594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.531594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.531594 (E_RNA) where: Base-Base interactions energy: -529.779 where: short stacking energy: -228.570 Base-Backbone interact. energy: -0.113 local terms energy: -265.639039 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -70.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -770.254477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.254477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.254477 (E_RNA) where: Base-Base interactions energy: -534.772 where: short stacking energy: -229.044 Base-Backbone interact. energy: -0.872 local terms energy: -234.610637 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -65.183 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -701.710049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.710049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.710049 (E_RNA) where: Base-Base interactions energy: -494.998 where: short stacking energy: -223.160 Base-Backbone interact. energy: -0.460 local terms energy: -206.252277 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -568.642241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642241 (E_RNA) where: Base-Base interactions energy: -368.652 where: short stacking energy: -156.923 Base-Backbone interact. energy: -1.353 local terms energy: -198.636724 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -38.542 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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -344.375878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.375878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.375878 (E_RNA) where: Base-Base interactions energy: -174.526 where: short stacking energy: -91.500 Base-Backbone interact. energy: -1.794 local terms energy: -168.055695 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -374.969661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.969661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.969661 (E_RNA) where: Base-Base interactions energy: -218.238 where: short stacking energy: -111.950 Base-Backbone interact. energy: 0.956 local terms energy: -157.687843 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)