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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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/7qr4-40741a41/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr4-40741a41/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCAGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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 69 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: 350 n_atoms_counter: 350 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 69.000000 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: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -271.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939488 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.855958 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -423.092788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.092788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.092788 (E_RNA) where: Base-Base interactions energy: -209.200 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.503 local terms energy: -213.389868 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -369.091126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.091126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.091126 (E_RNA) where: Base-Base interactions energy: -177.991 where: short stacking energy: -165.224 Base-Backbone interact. energy: -1.035 local terms energy: -190.065444 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -348.778918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.778918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.778918 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.136 local terms energy: -187.890814 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -331.793522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.793522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.793522 (E_RNA) where: Base-Base interactions energy: -144.744 where: short stacking energy: -108.802 Base-Backbone interact. energy: -1.379 local terms energy: -185.670414 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -23.280 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: 2 Temperature: 1.100000 Total energy: -311.061819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.061819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.061819 (E_RNA) where: Base-Base interactions energy: -145.881 where: short stacking energy: -109.297 Base-Backbone interact. energy: -0.531 local terms energy: -164.650277 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -285.683981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.683981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.683981 (E_RNA) where: Base-Base interactions energy: -114.649 where: short stacking energy: -113.331 Base-Backbone interact. energy: 3.367 local terms energy: -174.401825 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -271.311179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.311179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.311179 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.227648 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -57.877 tors. eta vs tors. theta energy: -30.732 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -271.348421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.348421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.348421 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.264890 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -57.914 tors. eta vs tors. theta energy: -30.732 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -271.348422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.348422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.348422 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.264890 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -57.914 tors. eta vs tors. theta energy: -30.732 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -271.225264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.225264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.225264 (E_RNA) where: Base-Base interactions energy: -3.083 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.000 local terms energy: -268.141733 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -57.914 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -436.277009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.277009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.277009 (E_RNA) where: Base-Base interactions energy: -215.021 where: short stacking energy: -176.186 Base-Backbone interact. energy: -0.090 local terms energy: -221.166482 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -397.000294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.000294 (E_RNA) where: Base-Base interactions energy: -207.915 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.048 local terms energy: -189.037635 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -362.441905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.441905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.441905 (E_RNA) where: Base-Base interactions energy: -186.853 where: short stacking energy: -148.133 Base-Backbone interact. energy: -1.345 local terms energy: -174.243421 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -388.573031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.573031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573031 (E_RNA) where: Base-Base interactions energy: -234.950 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.915 local terms energy: -152.708228 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -325.441476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.441476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.441476 (E_RNA) where: Base-Base interactions energy: -163.640 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.746 local terms energy: -161.055971 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -21.246 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -286.839220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.839220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.839220 (E_RNA) where: Base-Base interactions energy: -118.756 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.427 local terms energy: -167.656526 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -20.252 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -328.348739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.348739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.348739 (E_RNA) where: Base-Base interactions energy: -186.736 where: short stacking energy: -100.915 Base-Backbone interact. energy: 1.576 local terms energy: -143.189138 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -270.227911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.227911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.227911 (E_RNA) where: Base-Base interactions energy: -130.586 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.746 local terms energy: -138.896362 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -269.069365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.069365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.069365 (E_RNA) where: Base-Base interactions energy: -138.194 where: short stacking energy: -81.262 Base-Backbone interact. energy: 1.367 local terms energy: -132.242100 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -5.620 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -253.829882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.829882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.829882 (E_RNA) where: Base-Base interactions energy: -121.606 where: short stacking energy: -81.164 Base-Backbone interact. energy: -0.180 local terms energy: -132.043269 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: 3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -465.199318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.199318 (E_RNA) where: Base-Base interactions energy: -261.608 where: short stacking energy: -166.594 Base-Backbone interact. energy: 1.222 local terms energy: -204.813103 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -437.423345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.423345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.423345 (E_RNA) where: Base-Base interactions energy: -252.354 where: short stacking energy: -137.323 Base-Backbone interact. energy: -1.887 local terms energy: -183.182537 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -402.683945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.683945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.683945 (E_RNA) where: Base-Base interactions energy: -218.844 where: short stacking energy: -140.951 Base-Backbone interact. energy: -1.278 local terms energy: -182.562133 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -377.346106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.346106 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.708 local terms energy: -176.329481 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -27.810 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -329.786732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.786732 (E_RNA) where: Base-Base interactions energy: -151.578 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.471 local terms energy: -177.738466 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -16.499 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: 4 Temperature: 1.150000 Total energy: -338.418314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.418314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.418314 (E_RNA) where: Base-Base interactions energy: -175.378 where: short stacking energy: -116.986 Base-Backbone interact. energy: 0.886 local terms energy: -163.926874 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -17.781 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -320.718095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.718095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.718095 (E_RNA) where: Base-Base interactions energy: -175.868 where: short stacking energy: -103.830 Base-Backbone interact. energy: 0.775 local terms energy: -145.625089 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -299.145372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.145372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.145372 (E_RNA) where: Base-Base interactions energy: -146.076 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.764 local terms energy: -152.304814 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -264.132273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.132273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.132273 (E_RNA) where: Base-Base interactions energy: -131.973 where: short stacking energy: -85.667 Base-Backbone interact. energy: 2.686 local terms energy: -134.845383 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: 4.084 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -233.653512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.653512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.653512 (E_RNA) where: Base-Base interactions energy: -121.501 where: short stacking energy: -76.616 Base-Backbone interact. energy: 1.159 local terms energy: -113.312148 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: 0.755 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -502.504213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.504213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.504213 (E_RNA) where: Base-Base interactions energy: -284.775 where: short stacking energy: -168.365 Base-Backbone interact. energy: -2.747 local terms energy: -214.982066 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -44.492 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -467.569776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.569776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.569776 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -175.043 Base-Backbone interact. energy: -2.488 local terms energy: -197.684199 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -41.928 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: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -458.647507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.647507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.647507 (E_RNA) where: Base-Base interactions energy: -243.882 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.370 local terms energy: -214.396101 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -409.587566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.587566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.587566 (E_RNA) where: Base-Base interactions energy: -231.468 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.798 local terms energy: -177.321114 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -409.315421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.315421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.315421 (E_RNA) where: Base-Base interactions energy: -238.914 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.785 local terms energy: -169.616572 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -365.911729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.911729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.911729 (E_RNA) where: Base-Base interactions energy: -201.354 where: short stacking energy: -120.350 Base-Backbone interact. energy: -0.921 local terms energy: -163.637441 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -16.302 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -274.820312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.820312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.820312 (E_RNA) where: Base-Base interactions energy: -115.700 where: short stacking energy: -111.206 Base-Backbone interact. energy: -1.805 local terms energy: -157.315283 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -297.292401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.292401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.292401 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.493 local terms energy: -157.509541 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -305.123315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.123315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.123315 (E_RNA) where: Base-Base interactions energy: -166.490 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.802 local terms energy: -137.831639 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -263.513587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.513587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.513587 (E_RNA) where: Base-Base interactions energy: -136.150 where: short stacking energy: -85.741 Base-Backbone interact. energy: -0.693 local terms energy: -126.670429 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -558.014076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014076 (E_RNA) where: Base-Base interactions energy: -332.251 where: short stacking energy: -207.516 Base-Backbone interact. energy: -0.601 local terms energy: -225.161617 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -55.928 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -459.060156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.060156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.060156 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.659 local terms energy: -209.720235 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -468.491825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.491825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491825 (E_RNA) where: Base-Base interactions energy: -281.232 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.890 local terms energy: -186.369806 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -438.745423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.745423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.745423 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.663 local terms energy: -183.076771 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -509.983555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.983555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.983555 (E_RNA) where: Base-Base interactions energy: -330.997 where: short stacking energy: -153.945 Base-Backbone interact. energy: -1.270 local terms energy: -177.716524 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -34.101 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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -427.611531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.611531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.611531 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.879 local terms energy: -161.200050 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -26.400 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -310.890730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.890730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.890730 (E_RNA) where: Base-Base interactions energy: -171.516 where: short stacking energy: -92.251 Base-Backbone interact. energy: -1.018 local terms energy: -138.357141 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -10.671 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -314.974736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.974736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.974736 (E_RNA) where: Base-Base interactions energy: -181.862 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.605 local terms energy: -132.506772 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -17.056 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -371.562688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.562688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.562688 (E_RNA) where: Base-Base interactions energy: -213.252 where: short stacking energy: -104.747 Base-Backbone interact. energy: 1.505 local terms energy: -159.815349 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -9.985 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -245.490620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.490620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.490620 (E_RNA) where: Base-Base interactions energy: -103.554 where: short stacking energy: -79.734 Base-Backbone interact. energy: 1.019 local terms energy: -142.955656 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -5.881 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -543.516767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.516767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.516767 (E_RNA) where: Base-Base interactions energy: -323.361 where: short stacking energy: -199.004 Base-Backbone interact. energy: -0.352 local terms energy: -219.803666 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -46.909 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -521.005889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.005889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.005889 (E_RNA) where: Base-Base interactions energy: -315.755 where: short stacking energy: -184.863 Base-Backbone interact. energy: -0.117 local terms energy: -205.133677 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -478.701070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.701070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.701070 (E_RNA) where: Base-Base interactions energy: -295.058 where: short stacking energy: -161.805 Base-Backbone interact. energy: -1.640 local terms energy: -182.002195 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -35.938 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -510.974429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.974429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.974429 (E_RNA) where: Base-Base interactions energy: -323.896 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.371 local terms energy: -186.707609 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -34.088 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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -392.167447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.167447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.167447 (E_RNA) where: Base-Base interactions energy: -215.008 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.644 local terms energy: -176.515954 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -18.082 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: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -457.397619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.397619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.397619 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.980 local terms energy: -176.682701 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -354.182359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.182359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.182359 (E_RNA) where: Base-Base interactions energy: -193.107 where: short stacking energy: -94.931 Base-Backbone interact. energy: -0.374 local terms energy: -160.702092 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -16.764 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -385.182235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.182235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.182235 (E_RNA) where: Base-Base interactions energy: -227.584 where: short stacking energy: -118.188 Base-Backbone interact. energy: -1.154 local terms energy: -156.444855 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -280.332719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.332719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.332719 (E_RNA) where: Base-Base interactions energy: -143.894 where: short stacking energy: -77.734 Base-Backbone interact. energy: 0.401 local terms energy: -136.839949 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -246.805120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.805120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.805120 (E_RNA) where: Base-Base interactions energy: -110.507 where: short stacking energy: -59.479 Base-Backbone interact. energy: 0.278 local terms energy: -136.576139 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -571.209422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.209422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209422 (E_RNA) where: Base-Base interactions energy: -362.264 where: short stacking energy: -181.397 Base-Backbone interact. energy: -0.928 local terms energy: -208.017180 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -43.292 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -530.036734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.036734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.036734 (E_RNA) where: Base-Base interactions energy: -329.361 where: short stacking energy: -175.874 Base-Backbone interact. energy: 0.926 local terms energy: -201.601171 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -546.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.562104 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -172.701 Base-Backbone interact. energy: 1.237 local terms energy: -200.889197 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -495.873239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.873239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.873239 (E_RNA) where: Base-Base interactions energy: -311.474 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.957 local terms energy: -183.442291 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -456.497075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.497075 (E_RNA) where: Base-Base interactions energy: -281.335 where: short stacking energy: -160.487 Base-Backbone interact. energy: -1.325 local terms energy: -173.836611 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -412.543618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.543618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.543618 (E_RNA) where: Base-Base interactions energy: -243.930 where: short stacking energy: -133.686 Base-Backbone interact. energy: 2.447 local terms energy: -171.060457 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -427.189264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.189264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.189264 (E_RNA) where: Base-Base interactions energy: -259.850 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.791 local terms energy: -166.548363 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -14.874 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -335.022342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.022342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.022342 (E_RNA) where: Base-Base interactions energy: -190.932 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.399 local terms energy: -143.691962 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -13.111 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -299.951772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.951772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.951772 (E_RNA) where: Base-Base interactions energy: -171.531 where: short stacking energy: -100.046 Base-Backbone interact. energy: -0.504 local terms energy: -127.917321 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -13.778 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -215.759947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.759947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.759947 (E_RNA) where: Base-Base interactions energy: -78.342 where: short stacking energy: -68.460 Base-Backbone interact. energy: -0.120 local terms energy: -137.297437 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -596.510114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510114 (E_RNA) where: Base-Base interactions energy: -381.066 where: short stacking energy: -186.328 Base-Backbone interact. energy: -0.433 local terms energy: -215.010733 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -579.581833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.581833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.581833 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.743 local terms energy: -207.088719 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -483.934052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.934052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.934052 (E_RNA) where: Base-Base interactions energy: -302.938 where: short stacking energy: -150.942 Base-Backbone interact. energy: 0.874 local terms energy: -181.870169 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -30.761 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -493.102812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.102812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.102812 (E_RNA) where: Base-Base interactions energy: -301.255 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.421 local terms energy: -191.427003 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -458.075339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.075339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.075339 (E_RNA) where: Base-Base interactions energy: -287.609 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.160 local terms energy: -170.305475 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -28.187 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -498.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528841 (E_RNA) where: Base-Base interactions energy: -326.186 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.752 local terms energy: -171.590249 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -305.747102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.747102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.747102 (E_RNA) where: Base-Base interactions energy: -164.522 where: short stacking energy: -96.696 Base-Backbone interact. energy: -1.970 local terms energy: -139.255029 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -283.545250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.545250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.545250 (E_RNA) where: Base-Base interactions energy: -147.915 where: short stacking energy: -84.387 Base-Backbone interact. energy: -1.409 local terms energy: -134.220961 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -4.731 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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -259.675548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.675548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.675548 (E_RNA) where: Base-Base interactions energy: -122.557 where: short stacking energy: -65.356 Base-Backbone interact. energy: 0.682 local terms energy: -137.800795 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: 0.190 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -214.378060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378060 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -58.989 Base-Backbone interact. energy: 0.967 local terms energy: -121.088254 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: 7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -614.404534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.404534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.404534 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -190.715 Base-Backbone interact. energy: -0.345 local terms energy: -215.031364 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -561.903165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903165 (E_RNA) where: Base-Base interactions energy: -344.481 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.354 local terms energy: -217.067465 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -45.484 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -542.660507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.660507 (E_RNA) where: Base-Base interactions energy: -346.307 where: short stacking energy: -169.360 Base-Backbone interact. energy: 1.098 local terms energy: -197.452279 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -468.406740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.406740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.406740 (E_RNA) where: Base-Base interactions energy: -281.656 where: short stacking energy: -140.936 Base-Backbone interact. energy: -1.809 local terms energy: -184.941772 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -525.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760611 (E_RNA) where: Base-Base interactions energy: -350.051 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.804 local terms energy: -174.905566 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -451.298151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.298151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.298151 (E_RNA) where: Base-Base interactions energy: -278.581 where: short stacking energy: -148.112 Base-Backbone interact. energy: -1.452 local terms energy: -171.265133 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -353.679661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.679661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.679661 (E_RNA) where: Base-Base interactions energy: -191.098 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.820 local terms energy: -161.761010 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -318.541996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.541996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.541996 (E_RNA) where: Base-Base interactions energy: -170.318 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.084 local terms energy: -148.139747 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -207.700560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.700560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.700560 (E_RNA) where: Base-Base interactions energy: -79.757 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.019 local terms energy: -127.924709 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -211.457903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.457903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.457903 (E_RNA) where: Base-Base interactions energy: -79.893 where: short stacking energy: -76.559 Base-Backbone interact. energy: 2.012 local terms energy: -133.577136 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 0.772 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -607.638170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.638170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.638170 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -194.726 Base-Backbone interact. energy: -0.392 local terms energy: -219.915396 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -596.931578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931578 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -185.225 Base-Backbone interact. energy: -0.957 local terms energy: -211.283218 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -46.900 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -525.341627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.341627 (E_RNA) where: Base-Base interactions energy: -340.598 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.876 local terms energy: -183.867113 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -557.041336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.041336 (E_RNA) where: Base-Base interactions energy: -363.963 where: short stacking energy: -173.565 Base-Backbone interact. energy: -1.849 local terms energy: -191.229066 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -420.698022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.698022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.698022 (E_RNA) where: Base-Base interactions energy: -249.926 where: short stacking energy: -124.544 Base-Backbone interact. energy: -0.664 local terms energy: -170.108492 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -31.188 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -450.892612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.892612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.892612 (E_RNA) where: Base-Base interactions energy: -267.079 where: short stacking energy: -150.086 Base-Backbone interact. energy: -1.413 local terms energy: -182.400540 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -35.863 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -373.236288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.236288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.236288 (E_RNA) where: Base-Base interactions energy: -230.731 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.289 local terms energy: -142.215896 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -342.742146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.742146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.742146 (E_RNA) where: Base-Base interactions energy: -169.126 where: short stacking energy: -77.772 Base-Backbone interact. energy: 0.191 local terms energy: -173.807305 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -209.401290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.401290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.401290 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -69.480 Base-Backbone interact. energy: -1.692 local terms energy: -129.949717 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -202.235157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.235157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.235157 (E_RNA) where: Base-Base interactions energy: -80.148 where: short stacking energy: -73.465 Base-Backbone interact. energy: 1.558 local terms energy: -123.644688 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -23.095 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -630.714119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.714119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.714119 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -192.736 Base-Backbone interact. energy: -1.694 local terms energy: -211.299524 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -601.304365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.304365 (E_RNA) where: Base-Base interactions energy: -384.431 where: short stacking energy: -192.835 Base-Backbone interact. energy: -0.343 local terms energy: -216.530353 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -583.146749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.146749 (E_RNA) where: Base-Base interactions energy: -382.719 where: short stacking energy: -179.429 Base-Backbone interact. energy: -1.650 local terms energy: -198.777952 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -45.939 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -508.239958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.239958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.239958 (E_RNA) where: Base-Base interactions energy: -324.962 where: short stacking energy: -151.584 Base-Backbone interact. energy: -1.196 local terms energy: -182.081298 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -426.791775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.791775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.791775 (E_RNA) where: Base-Base interactions energy: -243.260 where: short stacking energy: -140.375 Base-Backbone interact. energy: 1.265 local terms energy: -184.797333 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -431.790397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.790397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.790397 (E_RNA) where: Base-Base interactions energy: -260.960 where: short stacking energy: -127.728 Base-Backbone interact. energy: -1.104 local terms energy: -169.726619 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -29.894 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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -362.304645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.304645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.304645 (E_RNA) where: Base-Base interactions energy: -215.659 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.831 local terms energy: -145.814694 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -370.870194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.870194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.870194 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -107.725 Base-Backbone interact. energy: 0.042 local terms energy: -161.421638 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -230.610961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.610961 (E_RNA) where: Base-Base interactions energy: -98.020 where: short stacking energy: -79.541 Base-Backbone interact. energy: 0.197 local terms energy: -132.788252 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -9.868 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -204.372338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.372338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.372338 (E_RNA) where: Base-Base interactions energy: -87.292 where: short stacking energy: -58.414 Base-Backbone interact. energy: -1.628 local terms energy: -115.452289 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: 4.624 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -625.621644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.621644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.621644 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -201.902 Base-Backbone interact. energy: 2.943 local terms energy: -210.937687 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -47.681 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -614.179111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.179111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.179111 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -191.169 Base-Backbone interact. energy: 1.385 local terms energy: -194.826577 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -623.439899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.439899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.439899 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -202.653 Base-Backbone interact. energy: -0.268 local terms energy: -212.648487 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -486.611942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.611942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611942 (E_RNA) where: Base-Base interactions energy: -325.351 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.420 local terms energy: -160.840559 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -20.472 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -461.279966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.279966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.279966 (E_RNA) where: Base-Base interactions energy: -277.893 where: short stacking energy: -154.559 Base-Backbone interact. energy: -1.555 local terms energy: -181.831723 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -428.496790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.496790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.496790 (E_RNA) where: Base-Base interactions energy: -241.182 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.950 local terms energy: -186.365506 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -28.947 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -294.082079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.082079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.082079 (E_RNA) where: Base-Base interactions energy: -143.779 where: short stacking energy: -103.826 Base-Backbone interact. energy: 0.435 local terms energy: -150.737454 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -346.325654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.325654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.325654 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -106.464 Base-Backbone interact. energy: 0.653 local terms energy: -153.370694 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -223.611648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.611648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.611648 (E_RNA) where: Base-Base interactions energy: -113.488 where: short stacking energy: -81.170 Base-Backbone interact. energy: 0.725 local terms energy: -110.848800 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -192.677797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.677797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.677797 (E_RNA) where: Base-Base interactions energy: -73.995 where: short stacking energy: -58.659 Base-Backbone interact. energy: 0.502 local terms energy: -119.185131 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: 6.234 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -627.677670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.677670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.677670 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -183.810 Base-Backbone interact. energy: 1.215 local terms energy: -204.261628 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -597.456271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456271 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -170.824 Base-Backbone interact. energy: 0.555 local terms energy: -197.990453 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -627.880143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.880143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.880143 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -200.273 Base-Backbone interact. energy: -0.132 local terms energy: -206.125303 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -42.342 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -484.763002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.763002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.763002 (E_RNA) where: Base-Base interactions energy: -311.694 where: short stacking energy: -129.184 Base-Backbone interact. energy: 0.575 local terms energy: -173.643390 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -482.864802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.864802 (E_RNA) where: Base-Base interactions energy: -315.421 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.305 local terms energy: -167.139491 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.884966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.884966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.884966 (E_RNA) where: Base-Base interactions energy: -296.667 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.714 local terms energy: -167.503539 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -29.977 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: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -381.454664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.454664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.454664 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -111.229 Base-Backbone interact. energy: 0.619 local terms energy: -166.965858 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -263.290419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.290419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.290419 (E_RNA) where: Base-Base interactions energy: -125.601 where: short stacking energy: -98.112 Base-Backbone interact. energy: 0.468 local terms energy: -138.157912 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -218.648438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.648438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.648438 (E_RNA) where: Base-Base interactions energy: -76.620 where: short stacking energy: -69.223 Base-Backbone interact. energy: 0.598 local terms energy: -142.626016 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -220.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.773711 (E_RNA) where: Base-Base interactions energy: -91.888 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.822 local terms energy: -128.063951 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: 0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -635.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.815305 (E_RNA) where: Base-Base interactions energy: -422.254 where: short stacking energy: -186.711 Base-Backbone interact. energy: -0.983 local terms energy: -212.578770 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -657.775765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.775765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.775765 (E_RNA) where: Base-Base interactions energy: -447.637 where: short stacking energy: -210.381 Base-Backbone interact. energy: -2.287 local terms energy: -207.851396 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -596.392988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392988 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -164.247 Base-Backbone interact. energy: -2.345 local terms energy: -195.136025 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -43.253 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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -523.201114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.201114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.201114 (E_RNA) where: Base-Base interactions energy: -337.471 where: short stacking energy: -146.895 Base-Backbone interact. energy: -2.345 local terms energy: -183.385277 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -466.916354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.916354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.916354 (E_RNA) where: Base-Base interactions energy: -285.675 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.591 local terms energy: -180.650159 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -26.506 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -456.927848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.927848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.927848 (E_RNA) where: Base-Base interactions energy: -296.245 where: short stacking energy: -152.441 Base-Backbone interact. energy: -1.049 local terms energy: -159.634470 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -0.970 tors. eta vs tors. theta energy: -41.267 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -355.978313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.978313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.978313 (E_RNA) where: Base-Base interactions energy: -193.563 where: short stacking energy: -108.615 Base-Backbone interact. energy: 0.990 local terms energy: -163.404986 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -275.234451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.234451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.234451 (E_RNA) where: Base-Base interactions energy: -136.567 where: short stacking energy: -88.136 Base-Backbone interact. energy: 0.279 local terms energy: -138.946385 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -2.704 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: 15 Temperature: 1.300000 Total energy: -226.218335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.218335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.218335 (E_RNA) where: Base-Base interactions energy: -74.004 where: short stacking energy: -63.395 Base-Backbone interact. energy: -0.722 local terms energy: -151.492450 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -212.259882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.259882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.259882 (E_RNA) where: Base-Base interactions energy: -77.279 where: short stacking energy: -65.908 Base-Backbone interact. energy: -1.239 local terms energy: -133.741876 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -18.799 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -669.245915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.245915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.245915 (E_RNA) where: Base-Base interactions energy: -451.953 where: short stacking energy: -194.526 Base-Backbone interact. energy: -0.252 local terms energy: -217.041444 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -617.567639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.567639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.567639 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -182.724 Base-Backbone interact. energy: -0.929 local terms energy: -196.485419 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -44.636 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -569.295006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.295006 (E_RNA) where: Base-Base interactions energy: -349.660 where: short stacking energy: -172.809 Base-Backbone interact. energy: -2.339 local terms energy: -217.295515 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -519.822770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.822770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.822770 (E_RNA) where: Base-Base interactions energy: -345.984 where: short stacking energy: -153.616 Base-Backbone interact. energy: 3.153 local terms energy: -176.991836 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -480.393534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.393534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.393534 (E_RNA) where: Base-Base interactions energy: -304.043 where: short stacking energy: -146.057 Base-Backbone interact. energy: -1.567 local terms energy: -174.783644 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -500.483504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.483504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.483504 (E_RNA) where: Base-Base interactions energy: -315.375 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.354 local terms energy: -184.754001 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -26.982 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: 16 Temperature: 1.200000 Total energy: -373.780501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.780501 (E_RNA) where: Base-Base interactions energy: -217.047 where: short stacking energy: -122.314 Base-Backbone interact. energy: -0.762 local terms energy: -155.971385 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -320.276163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.276163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.276163 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -104.835 Base-Backbone interact. energy: -0.725 local terms energy: -123.740843 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -7.158 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -227.455076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.455076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.455076 (E_RNA) where: Base-Base interactions energy: -88.145 where: short stacking energy: -79.840 Base-Backbone interact. energy: 0.339 local terms energy: -139.649294 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: 0.155 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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -216.130189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.130189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.130189 (E_RNA) where: Base-Base interactions energy: -94.459 where: short stacking energy: -62.790 Base-Backbone interact. energy: 6.880 local terms energy: -128.551625 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -5.022 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: 17 Temperature: 0.900000 Total energy: -672.367492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.367492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.367492 (E_RNA) where: Base-Base interactions energy: -450.962 where: short stacking energy: -219.770 Base-Backbone interact. energy: -1.036 local terms energy: -220.369383 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -51.907 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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -644.334277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.334277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.334277 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -198.479 Base-Backbone interact. energy: -1.393 local terms energy: -209.003903 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -52.746 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -583.221081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221081 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -165.577 Base-Backbone interact. energy: -1.062 local terms energy: -194.821332 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -35.269 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -517.628204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.628204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628204 (E_RNA) where: Base-Base interactions energy: -327.582 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.275 local terms energy: -189.770780 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -40.978 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -508.010292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.010292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.010292 (E_RNA) where: Base-Base interactions energy: -327.357 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.421 local terms energy: -180.232381 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -37.738 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -541.993801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.993801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993801 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.351 local terms energy: -175.155151 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -39.443 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -364.610659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610659 (E_RNA) where: Base-Base interactions energy: -201.948 where: short stacking energy: -107.991 Base-Backbone interact. energy: -1.285 local terms energy: -161.377860 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -355.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.568653 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -110.858 Base-Backbone interact. energy: 2.058 local terms energy: -133.700132 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -220.270134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.270134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.270134 (E_RNA) where: Base-Base interactions energy: -100.601 where: short stacking energy: -62.005 Base-Backbone interact. energy: 2.909 local terms energy: -122.578822 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: 6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -210.195226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.195226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.195226 (E_RNA) where: Base-Base interactions energy: -94.873 where: short stacking energy: -61.062 Base-Backbone interact. energy: -1.279 local terms energy: -114.043243 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: 6.498 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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -653.997798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.997798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.997798 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -182.248 Base-Backbone interact. energy: -0.431 local terms energy: -215.426440 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -44.644 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -626.965269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.965269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.965269 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -194.667 Base-Backbone interact. energy: -1.896 local terms energy: -201.677530 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -584.961790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.961790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961790 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -171.893 Base-Backbone interact. energy: 1.525 local terms energy: -203.404045 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -46.238 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -528.991254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.991254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.991254 (E_RNA) where: Base-Base interactions energy: -328.223 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.795 local terms energy: -199.973333 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -584.978930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978930 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.670 local terms energy: -204.385150 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -518.896680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.896680 (E_RNA) where: Base-Base interactions energy: -321.406 where: short stacking energy: -149.940 Base-Backbone interact. energy: -1.067 local terms energy: -196.423437 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -38.569 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -421.816115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.816115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.816115 (E_RNA) where: Base-Base interactions energy: -262.469 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.528 local terms energy: -158.818942 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -25.692 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -374.935385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.935385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.935385 (E_RNA) where: Base-Base interactions energy: -212.021 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.918 local terms energy: -161.996201 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -13.967 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -240.725115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.725115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.725115 (E_RNA) where: Base-Base interactions energy: -107.870 where: short stacking energy: -79.972 Base-Backbone interact. energy: 0.806 local terms energy: -133.660734 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -218.245870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.245870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.245870 (E_RNA) where: Base-Base interactions energy: -73.400 where: short stacking energy: -63.251 Base-Backbone interact. energy: -0.342 local terms energy: -144.503642 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -681.392562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.392562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.392562 (E_RNA) where: Base-Base interactions energy: -460.186 where: short stacking energy: -214.779 Base-Backbone interact. energy: -1.213 local terms energy: -219.992678 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -636.361509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.361509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.361509 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -190.485 Base-Backbone interact. energy: -1.003 local terms energy: -207.535710 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -616.705624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.705624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.705624 (E_RNA) where: Base-Base interactions energy: -418.130 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.245 local terms energy: -198.330659 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -635.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.587783 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -191.934 Base-Backbone interact. energy: -0.379 local terms energy: -215.906769 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -440.990260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.990260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.990260 (E_RNA) where: Base-Base interactions energy: -265.754 where: short stacking energy: -144.664 Base-Backbone interact. energy: -1.334 local terms energy: -173.902506 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -508.082954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.082954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.082954 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -156.511 Base-Backbone interact. energy: -1.370 local terms energy: -186.131437 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -470.790041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.790041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.790041 (E_RNA) where: Base-Base interactions energy: -302.462 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.846 local terms energy: -167.482453 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -27.856 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -352.526654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.526654 (E_RNA) where: Base-Base interactions energy: -204.411 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.241 local terms energy: -147.874741 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -10.740 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -219.958636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.958636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.958636 (E_RNA) where: Base-Base interactions energy: -91.525 where: short stacking energy: -78.824 Base-Backbone interact. energy: -1.126 local terms energy: -127.307697 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -7.566 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: 19 Temperature: 1.350000 Total energy: -226.390671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.390671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.390671 (E_RNA) where: Base-Base interactions energy: -95.623 where: short stacking energy: -69.134 Base-Backbone interact. energy: -0.505 local terms energy: -130.263395 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -7.708 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -674.120572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.120572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.120572 (E_RNA) where: Base-Base interactions energy: -442.486 where: short stacking energy: -201.525 Base-Backbone interact. energy: -2.226 local terms energy: -229.408987 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -640.815662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.815662 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -198.502 Base-Backbone interact. energy: -3.199 local terms energy: -213.823251 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -31.534 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -648.121645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.121645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.121645 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -207.252 Base-Backbone interact. energy: -0.870 local terms energy: -212.174554 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -599.273219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273219 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.481 local terms energy: -186.454078 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -524.952169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.952169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952169 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -154.949 Base-Backbone interact. energy: -1.074 local terms energy: -200.838979 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -44.315 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -400.822851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.822851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.822851 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -114.242 Base-Backbone interact. energy: -1.774 local terms energy: -159.457072 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -24.490 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -405.215696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.215696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.215696 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -119.109 Base-Backbone interact. energy: -0.385 local terms energy: -186.266993 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -23.882 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -402.785245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.785245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.785245 (E_RNA) where: Base-Base interactions energy: -250.799 where: short stacking energy: -123.973 Base-Backbone interact. energy: -1.087 local terms energy: -150.899395 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -244.248116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.248116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.248116 (E_RNA) where: Base-Base interactions energy: -105.550 where: short stacking energy: -76.192 Base-Backbone interact. energy: 1.175 local terms energy: -139.872954 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -213.188916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.188916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.188916 (E_RNA) where: Base-Base interactions energy: -92.610 where: short stacking energy: -60.147 Base-Backbone interact. energy: 2.210 local terms energy: -122.788491 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: 4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -678.984132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.984132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.984132 (E_RNA) where: Base-Base interactions energy: -455.455 where: short stacking energy: -211.736 Base-Backbone interact. energy: -2.396 local terms energy: -221.133760 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -51.779 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -650.753223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.753223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.753223 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -211.775 Base-Backbone interact. energy: -1.098 local terms energy: -219.495302 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -56.826 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -610.403236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.403236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.403236 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -181.514 Base-Backbone interact. energy: -2.608 local terms energy: -199.776904 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -29.024 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -610.166964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.166964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166964 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -164.295 Base-Backbone interact. energy: -1.043 local terms energy: -183.470968 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -552.197073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.197073 (E_RNA) where: Base-Base interactions energy: -366.334 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.426 local terms energy: -185.437481 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -423.891645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.891645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.891645 (E_RNA) where: Base-Base interactions energy: -252.572 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.727 local terms energy: -170.592819 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -20.129 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -378.519192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.519192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.519192 (E_RNA) where: Base-Base interactions energy: -215.552 where: short stacking energy: -125.331 Base-Backbone interact. energy: -1.300 local terms energy: -161.667345 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -425.499654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.499654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.499654 (E_RNA) where: Base-Base interactions energy: -282.262 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.104 local terms energy: -143.134049 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -208.705965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.705965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.705965 (E_RNA) where: Base-Base interactions energy: -88.421 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.429 local terms energy: -119.855626 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -209.892802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.892802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.892802 (E_RNA) where: Base-Base interactions energy: -85.771 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.812 local terms energy: -123.309092 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: 3.118 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -672.093062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.093062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.093062 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -202.235 Base-Backbone interact. energy: -1.848 local terms energy: -238.610224 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -59.254 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: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -683.831637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.831637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.831637 (E_RNA) where: Base-Base interactions energy: -462.958 where: short stacking energy: -202.731 Base-Backbone interact. energy: -1.189 local terms energy: -219.684552 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -50.997 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -644.106053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.106053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.106053 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -175.580 Base-Backbone interact. energy: -1.442 local terms energy: -204.641503 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -575.642283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642283 (E_RNA) where: Base-Base interactions energy: -388.456 where: short stacking energy: -180.394 Base-Backbone interact. energy: -2.187 local terms energy: -184.999756 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -43.650 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -581.833099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833099 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -193.656 Base-Backbone interact. energy: -2.839 local terms energy: -189.571927 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -443.697916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.697916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.697916 (E_RNA) where: Base-Base interactions energy: -266.353 where: short stacking energy: -126.423 Base-Backbone interact. energy: -3.184 local terms energy: -174.161367 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -428.432202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.432202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.432202 (E_RNA) where: Base-Base interactions energy: -250.152 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.111 local terms energy: -178.169573 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -345.956223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.956223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.956223 (E_RNA) where: Base-Base interactions energy: -192.962 where: short stacking energy: -93.580 Base-Backbone interact. energy: -1.128 local terms energy: -151.865829 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -226.929162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.929162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.929162 (E_RNA) where: Base-Base interactions energy: -93.072 where: short stacking energy: -69.445 Base-Backbone interact. energy: -1.498 local terms energy: -132.359120 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -3.797 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: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -196.836772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.836772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.836772 (E_RNA) where: Base-Base interactions energy: -80.943 where: short stacking energy: -74.854 Base-Backbone interact. energy: 3.221 local terms energy: -119.114990 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: 1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -686.376687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.376687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.376687 (E_RNA) where: Base-Base interactions energy: -449.909 where: short stacking energy: -198.572 Base-Backbone interact. energy: -1.130 local terms energy: -235.337787 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -670.365060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.365060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.365060 (E_RNA) where: Base-Base interactions energy: -470.854 where: short stacking energy: -202.024 Base-Backbone interact. energy: 0.037 local terms energy: -199.548421 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -665.227554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.227554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.227554 (E_RNA) where: Base-Base interactions energy: -463.423 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.815 local terms energy: -200.989258 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -44.674 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -566.381881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.381881 (E_RNA) where: Base-Base interactions energy: -375.247 where: short stacking energy: -172.851 Base-Backbone interact. energy: 0.046 local terms energy: -191.180763 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -530.658815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.658815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.658815 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -151.676 Base-Backbone interact. energy: 1.210 local terms energy: -191.895011 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -462.644259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.644259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.644259 (E_RNA) where: Base-Base interactions energy: -287.324 where: short stacking energy: -141.863 Base-Backbone interact. energy: 0.494 local terms energy: -175.814187 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -25.788 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: 23 Temperature: 1.200000 Total energy: -420.630313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.630313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.630313 (E_RNA) where: Base-Base interactions energy: -263.016 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.965 local terms energy: -156.649206 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -323.191082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.191082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.191082 (E_RNA) where: Base-Base interactions energy: -177.815 where: short stacking energy: -90.273 Base-Backbone interact. energy: -1.037 local terms energy: -144.338304 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -216.792956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.792956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.792956 (E_RNA) where: Base-Base interactions energy: -69.886 where: short stacking energy: -64.861 Base-Backbone interact. energy: -1.320 local terms energy: -145.586080 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -204.235167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.235167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.235167 (E_RNA) where: Base-Base interactions energy: -76.297 where: short stacking energy: -52.436 Base-Backbone interact. energy: 1.707 local terms energy: -129.644812 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: 4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -665.898774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.898774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.898774 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -208.551 Base-Backbone interact. energy: -1.322 local terms energy: -237.199790 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -662.123825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.123825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.123825 (E_RNA) where: Base-Base interactions energy: -456.658 where: short stacking energy: -202.358 Base-Backbone interact. energy: 1.159 local terms energy: -206.624390 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -47.716 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -620.141402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.141402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.141402 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.623 local terms energy: -190.742026 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -589.118701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.118701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.118701 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -180.260 Base-Backbone interact. energy: -1.145 local terms energy: -187.964212 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -535.267416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267416 (E_RNA) where: Base-Base interactions energy: -332.804 where: short stacking energy: -136.607 Base-Backbone interact. energy: 0.620 local terms energy: -203.083769 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -33.067 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: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -489.985777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.985777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.985777 (E_RNA) where: Base-Base interactions energy: -315.713 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.447 local terms energy: -173.826334 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -394.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521514 (E_RNA) where: Base-Base interactions energy: -237.014 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.179 local terms energy: -157.329188 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -323.773438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.773438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.773438 (E_RNA) where: Base-Base interactions energy: -202.326 where: short stacking energy: -93.757 Base-Backbone interact. energy: 1.789 local terms energy: -123.236392 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -273.998317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.998317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.998317 (E_RNA) where: Base-Base interactions energy: -157.173 where: short stacking energy: -79.855 Base-Backbone interact. energy: 1.023 local terms energy: -117.848551 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -11.810 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -206.266698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.266698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.266698 (E_RNA) where: Base-Base interactions energy: -79.117 where: short stacking energy: -65.807 Base-Backbone interact. energy: 2.091 local terms energy: -129.240759 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -10.026 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -672.788580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.788580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.788580 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -215.240 Base-Backbone interact. energy: -1.091 local terms energy: -231.055031 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -60.793 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: 25 Temperature: 0.950000 Total energy: -660.284782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.284782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.284782 (E_RNA) where: Base-Base interactions energy: -454.683 where: short stacking energy: -203.723 Base-Backbone interact. energy: 0.026 local terms energy: -205.627895 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -46.423 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -663.384519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.384519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.384519 (E_RNA) where: Base-Base interactions energy: -454.069 where: short stacking energy: -188.017 Base-Backbone interact. energy: -0.690 local terms energy: -208.625376 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -584.681519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.681519 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -181.284 Base-Backbone interact. energy: -0.076 local terms energy: -198.988325 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -583.965043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965043 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -185.355 Base-Backbone interact. energy: -1.407 local terms energy: -193.073404 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -477.317051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.317051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.317051 (E_RNA) where: Base-Base interactions energy: -296.347 where: short stacking energy: -143.226 Base-Backbone interact. energy: -1.215 local terms energy: -179.755022 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -426.346666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.346666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.346666 (E_RNA) where: Base-Base interactions energy: -266.966 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.923 local terms energy: -158.457151 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -15.738 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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -353.095570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.095570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.095570 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -112.662 Base-Backbone interact. energy: -0.538 local terms energy: -149.504119 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -306.762687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.762687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.762687 (E_RNA) where: Base-Base interactions energy: -181.485 where: short stacking energy: -82.970 Base-Backbone interact. energy: -2.015 local terms energy: -123.261874 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -208.230861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.230861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.230861 (E_RNA) where: Base-Base interactions energy: -71.677 where: short stacking energy: -49.536 Base-Backbone interact. energy: 3.013 local terms energy: -139.566008 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: 6.580 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -673.406347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.406347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.406347 (E_RNA) where: Base-Base interactions energy: -449.302 where: short stacking energy: -200.324 Base-Backbone interact. energy: -2.512 local terms energy: -221.591899 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -47.290 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -677.798407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.798407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.798407 (E_RNA) where: Base-Base interactions energy: -446.321 where: short stacking energy: -215.266 Base-Backbone interact. energy: -1.152 local terms energy: -230.325075 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -643.201536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.201536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.201536 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -177.060 Base-Backbone interact. energy: 1.161 local terms energy: -215.031004 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -638.509938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.509938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.509938 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -194.733 Base-Backbone interact. energy: -0.833 local terms energy: -197.817577 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -538.540686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540686 (E_RNA) where: Base-Base interactions energy: -347.784 where: short stacking energy: -162.526 Base-Backbone interact. energy: -1.471 local terms energy: -189.285580 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -37.093 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: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -567.531902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531902 (E_RNA) where: Base-Base interactions energy: -380.769 where: short stacking energy: -199.025 Base-Backbone interact. energy: -0.187 local terms energy: -186.575545 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -47.140 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -461.491212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.491212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491212 (E_RNA) where: Base-Base interactions energy: -290.288 where: short stacking energy: -127.872 Base-Backbone interact. energy: -1.693 local terms energy: -169.510263 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -378.259019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.259019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.259019 (E_RNA) where: Base-Base interactions energy: -229.302 where: short stacking energy: -114.530 Base-Backbone interact. energy: 1.794 local terms energy: -150.750892 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -10.993 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: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -283.904990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.904990 (E_RNA) where: Base-Base interactions energy: -133.099 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.616 local terms energy: -150.189957 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -224.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.670145 (E_RNA) where: Base-Base interactions energy: -106.787 where: short stacking energy: -78.719 Base-Backbone interact. energy: 0.604 local terms energy: -118.487004 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: 2.715 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: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -681.152694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.152694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.152694 (E_RNA) where: Base-Base interactions energy: -452.515 where: short stacking energy: -193.595 Base-Backbone interact. energy: -0.598 local terms energy: -228.039785 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -48.956 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -662.367912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.367912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.367912 (E_RNA) where: Base-Base interactions energy: -471.456 where: short stacking energy: -182.075 Base-Backbone interact. energy: 1.001 local terms energy: -191.912617 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -44.512 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -652.662807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.662807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.662807 (E_RNA) where: Base-Base interactions energy: -451.277 where: short stacking energy: -205.803 Base-Backbone interact. energy: 0.913 local terms energy: -202.298965 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -50.254 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -610.845079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.845079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.845079 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -188.376 Base-Backbone interact. energy: -0.521 local terms energy: -212.376503 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -53.492 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: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -555.927655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927655 (E_RNA) where: Base-Base interactions energy: -360.147 where: short stacking energy: -168.726 Base-Backbone interact. energy: -1.571 local terms energy: -194.209226 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -612.080003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.080003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.080003 (E_RNA) where: Base-Base interactions energy: -406.033 where: short stacking energy: -206.126 Base-Backbone interact. energy: 1.333 local terms energy: -207.379185 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -471.643704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.643704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.643704 (E_RNA) where: Base-Base interactions energy: -308.863 where: short stacking energy: -148.154 Base-Backbone interact. energy: 2.684 local terms energy: -165.465240 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -391.884766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.884766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.884766 (E_RNA) where: Base-Base interactions energy: -240.720 where: short stacking energy: -106.403 Base-Backbone interact. energy: -2.784 local terms energy: -148.381338 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -285.169948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.169948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.169948 (E_RNA) where: Base-Base interactions energy: -153.878 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.155 local terms energy: -131.137433 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -9.874 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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -231.162983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.162983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.162983 (E_RNA) where: Base-Base interactions energy: -102.431 where: short stacking energy: -56.050 Base-Backbone interact. energy: 1.448 local terms energy: -130.179919 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: 8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -694.435608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.435608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.435608 (E_RNA) where: Base-Base interactions energy: -466.096 where: short stacking energy: -182.939 Base-Backbone interact. energy: -0.704 local terms energy: -227.635705 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -661.823388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.823388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.823388 (E_RNA) where: Base-Base interactions energy: -452.887 where: short stacking energy: -197.199 Base-Backbone interact. energy: 1.206 local terms energy: -210.142473 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -641.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.916295 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -207.379 Base-Backbone interact. energy: -0.717 local terms energy: -210.658063 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -55.071 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -619.581067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.581067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.581067 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -181.152 Base-Backbone interact. energy: -1.224 local terms energy: -209.073548 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -53.367 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -620.991419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.991419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.991419 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -190.942 Base-Backbone interact. energy: -1.226 local terms energy: -211.885628 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -513.994031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.994031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.994031 (E_RNA) where: Base-Base interactions energy: -333.916 where: short stacking energy: -153.881 Base-Backbone interact. energy: -2.071 local terms energy: -178.006889 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -449.172396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.172396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.172396 (E_RNA) where: Base-Base interactions energy: -292.525 where: short stacking energy: -156.967 Base-Backbone interact. energy: -2.186 local terms energy: -154.461244 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -26.339 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: 28 Temperature: 1.250000 Total energy: -448.996326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.996326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.996326 (E_RNA) where: Base-Base interactions energy: -287.816 where: short stacking energy: -149.579 Base-Backbone interact. energy: 3.594 local terms energy: -164.774203 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -33.249 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -208.659045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.659045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.659045 (E_RNA) where: Base-Base interactions energy: -82.182 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.549 local terms energy: -125.927231 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -211.841793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.841793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.841793 (E_RNA) where: Base-Base interactions energy: -98.870 where: short stacking energy: -67.353 Base-Backbone interact. energy: 2.116 local terms energy: -115.087616 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: 4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -702.948926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.948926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.948926 (E_RNA) where: Base-Base interactions energy: -489.044 where: short stacking energy: -191.766 Base-Backbone interact. energy: -0.721 local terms energy: -213.183587 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -665.396925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.396925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.396925 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -214.470 Base-Backbone interact. energy: -0.775 local terms energy: -220.376499 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -60.309 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -638.530342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.530342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.530342 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -196.592 Base-Backbone interact. energy: -2.069 local terms energy: -202.023554 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -41.463 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -605.939596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.939596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939596 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -186.396 Base-Backbone interact. energy: -1.656 local terms energy: -215.396976 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -51.534 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -586.541348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541348 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -160.132 Base-Backbone interact. energy: -1.427 local terms energy: -190.936204 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -512.922922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922922 (E_RNA) where: Base-Base interactions energy: -337.318 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.403 local terms energy: -175.201648 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -402.281552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.281552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.281552 (E_RNA) where: Base-Base interactions energy: -244.256 where: short stacking energy: -113.102 Base-Backbone interact. energy: -0.039 local terms energy: -157.986525 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -432.342905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.342905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.342905 (E_RNA) where: Base-Base interactions energy: -269.555 where: short stacking energy: -132.828 Base-Backbone interact. energy: -0.647 local terms energy: -162.140327 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -31.221 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: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -224.501010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.501010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.501010 (E_RNA) where: Base-Base interactions energy: -103.574 where: short stacking energy: -85.577 Base-Backbone interact. energy: -0.579 local terms energy: -120.348367 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -16.774 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -212.159057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159057 (E_RNA) where: Base-Base interactions energy: -85.056 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.195 local terms energy: -126.907488 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -712.410144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.410144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.410144 (E_RNA) where: Base-Base interactions energy: -501.923 where: short stacking energy: -201.083 Base-Backbone interact. energy: -1.098 local terms energy: -209.389048 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -51.944 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -658.066886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.066886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.066886 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -201.389 Base-Backbone interact. energy: -0.670 local terms energy: -224.902491 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -615.731920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.731920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.731920 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -185.995 Base-Backbone interact. energy: -0.615 local terms energy: -191.461082 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -33.374 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -630.236658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.236658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.236658 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -193.339 Base-Backbone interact. energy: 0.058 local terms energy: -223.259123 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -581.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651894 (E_RNA) where: Base-Base interactions energy: -383.997 where: short stacking energy: -168.528 Base-Backbone interact. energy: -1.155 local terms energy: -196.499942 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -510.171611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.171611 (E_RNA) where: Base-Base interactions energy: -322.434 where: short stacking energy: -149.363 Base-Backbone interact. energy: -1.091 local terms energy: -186.646607 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -28.297 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: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -465.210273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.210273 (E_RNA) where: Base-Base interactions energy: -309.688 where: short stacking energy: -133.611 Base-Backbone interact. energy: -0.449 local terms energy: -155.072735 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -20.951 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -391.152545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.152545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.152545 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.750 local terms energy: -143.350885 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -231.574271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.574271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.574271 (E_RNA) where: Base-Base interactions energy: -92.309 where: short stacking energy: -79.353 Base-Backbone interact. energy: 2.791 local terms energy: -142.056902 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -211.831536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.831536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.831536 (E_RNA) where: Base-Base interactions energy: -77.373 where: short stacking energy: -77.340 Base-Backbone interact. energy: 1.642 local terms energy: -136.099862 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -716.959794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.959794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.959794 (E_RNA) where: Base-Base interactions energy: -494.805 where: short stacking energy: -188.252 Base-Backbone interact. energy: -0.010 local terms energy: -222.145064 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -679.700678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.700678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.700678 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -210.008 Base-Backbone interact. energy: -0.279 local terms energy: -236.686071 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -627.659201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.659201 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -195.018 Base-Backbone interact. energy: -0.933 local terms energy: -200.661402 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -635.701530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.701530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.701530 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -201.100 Base-Backbone interact. energy: -0.547 local terms energy: -205.998063 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -592.663095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.663095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663095 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -177.806 Base-Backbone interact. energy: -1.452 local terms energy: -195.891212 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -24.979 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -527.856493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.856493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.856493 (E_RNA) where: Base-Base interactions energy: -340.844 where: short stacking energy: -151.995 Base-Backbone interact. energy: -1.041 local terms energy: -185.970687 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -476.898924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.898924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.898924 (E_RNA) where: Base-Base interactions energy: -300.879 where: short stacking energy: -149.206 Base-Backbone interact. energy: 0.064 local terms energy: -176.083705 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -417.420654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.420654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.420654 (E_RNA) where: Base-Base interactions energy: -264.945 where: short stacking energy: -131.621 Base-Backbone interact. energy: -1.619 local terms energy: -150.857108 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -230.310107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.310107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.310107 (E_RNA) where: Base-Base interactions energy: -84.196 where: short stacking energy: -81.719 Base-Backbone interact. energy: 1.543 local terms energy: -147.656621 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -206.535737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.535737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.535737 (E_RNA) where: Base-Base interactions energy: -72.272 where: short stacking energy: -54.424 Base-Backbone interact. energy: 0.163 local terms energy: -134.425906 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.074 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -701.372733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.372733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.372733 (E_RNA) where: Base-Base interactions energy: -464.497 where: short stacking energy: -230.040 Base-Backbone interact. energy: -0.672 local terms energy: -236.204212 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -65.080 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -697.230837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.230837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.230837 (E_RNA) where: Base-Base interactions energy: -480.681 where: short stacking energy: -204.160 Base-Backbone interact. energy: 1.412 local terms energy: -217.961184 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -650.649480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.649480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.649480 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -206.795 Base-Backbone interact. energy: -0.716 local terms energy: -230.021193 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -604.905151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.905151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905151 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.543 local terms energy: -198.420957 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -592.020928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020928 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -164.699 Base-Backbone interact. energy: 0.106 local terms energy: -199.505632 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -542.630315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630315 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.672 local terms energy: -179.882437 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -426.377627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.377627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.377627 (E_RNA) where: Base-Base interactions energy: -275.653 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.664 local terms energy: -150.060659 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -21.870 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -433.547046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.547046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.547046 (E_RNA) where: Base-Base interactions energy: -279.562 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.509 local terms energy: -153.476035 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -19.068 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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -224.744278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.744278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744278 (E_RNA) where: Base-Base interactions energy: -96.451 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.664 local terms energy: -127.629307 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: 8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -192.475514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.475514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.475514 (E_RNA) where: Base-Base interactions energy: -69.843 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.723 local terms energy: -121.909999 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -685.092978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.092978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.092978 (E_RNA) where: Base-Base interactions energy: -459.085 where: short stacking energy: -226.015 Base-Backbone interact. energy: -1.155 local terms energy: -224.852671 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -698.783365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.783365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.783365 (E_RNA) where: Base-Base interactions energy: -487.165 where: short stacking energy: -189.037 Base-Backbone interact. energy: 1.586 local terms energy: -213.204412 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -52.026 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -661.534555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.534555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.534555 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -215.252 Base-Backbone interact. energy: -0.182 local terms energy: -221.738111 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -58.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -569.828339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828339 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -175.620 Base-Backbone interact. energy: -2.475 local terms energy: -208.404171 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -568.374226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.374226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374226 (E_RNA) where: Base-Base interactions energy: -371.366 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.512 local terms energy: -196.495685 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -40.182 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -589.595965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.595965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595965 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -180.687 Base-Backbone interact. energy: -3.060 local terms energy: -186.952892 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -454.887891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.887891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.887891 (E_RNA) where: Base-Base interactions energy: -267.806 where: short stacking energy: -152.270 Base-Backbone interact. energy: 0.114 local terms energy: -187.195102 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -33.933 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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -427.341523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.341523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.341523 (E_RNA) where: Base-Base interactions energy: -262.334 where: short stacking energy: -120.974 Base-Backbone interact. energy: -1.649 local terms energy: -163.358585 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -22.798 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -222.779119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.779119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.779119 (E_RNA) where: Base-Base interactions energy: -88.726 where: short stacking energy: -60.944 Base-Backbone interact. energy: 0.394 local terms energy: -134.447257 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -6.731 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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -208.042108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.042108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.042108 (E_RNA) where: Base-Base interactions energy: -86.817 where: short stacking energy: -84.504 Base-Backbone interact. energy: -0.013 local terms energy: -121.211628 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -694.849564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.849564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.849564 (E_RNA) where: Base-Base interactions energy: -473.016 where: short stacking energy: -225.335 Base-Backbone interact. energy: 1.411 local terms energy: -223.244720 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -687.170650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.170650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.170650 (E_RNA) where: Base-Base interactions energy: -479.383 where: short stacking energy: -187.512 Base-Backbone interact. energy: -0.714 local terms energy: -207.073749 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -673.798993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.798993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.798993 (E_RNA) where: Base-Base interactions energy: -455.928 where: short stacking energy: -198.612 Base-Backbone interact. energy: -3.097 local terms energy: -214.774391 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -53.666 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: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -583.112671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112671 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -165.473 Base-Backbone interact. energy: -3.068 local terms energy: -207.501786 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -40.287 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -594.397452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.397452 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -169.615 Base-Backbone interact. energy: -2.518 local terms energy: -208.588498 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -52.118 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -543.073066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073066 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.889 local terms energy: -186.834205 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -469.826410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.826410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.826410 (E_RNA) where: Base-Base interactions energy: -307.250 where: short stacking energy: -131.697 Base-Backbone interact. energy: 0.864 local terms energy: -163.440016 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -415.185645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.185645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.185645 (E_RNA) where: Base-Base interactions energy: -241.663 where: short stacking energy: -125.598 Base-Backbone interact. energy: -0.659 local terms energy: -172.863495 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -23.387 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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -218.430344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.430344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.430344 (E_RNA) where: Base-Base interactions energy: -80.890 where: short stacking energy: -71.782 Base-Backbone interact. energy: -2.394 local terms energy: -135.146133 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -198.199697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.199697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.199697 (E_RNA) where: Base-Base interactions energy: -82.546 where: short stacking energy: -52.324 Base-Backbone interact. energy: -0.781 local terms energy: -114.873200 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: 7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -692.751043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.751043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.751043 (E_RNA) where: Base-Base interactions energy: -464.767 where: short stacking energy: -222.336 Base-Backbone interact. energy: -0.867 local terms energy: -227.116911 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -678.394729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.394729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.394729 (E_RNA) where: Base-Base interactions energy: -479.542 where: short stacking energy: -179.119 Base-Backbone interact. energy: -1.097 local terms energy: -197.755085 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -42.333 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: 35 Temperature: 1.000000 Total energy: -668.873784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.873784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.873784 (E_RNA) where: Base-Base interactions energy: -447.816 where: short stacking energy: -207.266 Base-Backbone interact. energy: -0.838 local terms energy: -220.219676 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -646.735632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.735632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.735632 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -189.929 Base-Backbone interact. energy: -2.376 local terms energy: -204.493149 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -530.683677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.683677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.683677 (E_RNA) where: Base-Base interactions energy: -344.533 where: short stacking energy: -159.886 Base-Backbone interact. energy: -2.191 local terms energy: -183.960026 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -29.391 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -481.152935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.152935 (E_RNA) where: Base-Base interactions energy: -293.867 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.448 local terms energy: -186.837590 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -492.360693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.360693 (E_RNA) where: Base-Base interactions energy: -331.535 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.782 local terms energy: -160.043519 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -36.800 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: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -385.113272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.113272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113272 (E_RNA) where: Base-Base interactions energy: -222.530 where: short stacking energy: -118.461 Base-Backbone interact. energy: -0.091 local terms energy: -162.492635 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -16.851 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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -221.022726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.022726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.022726 (E_RNA) where: Base-Base interactions energy: -90.869 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.530 local terms energy: -129.623653 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -201.840290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.840290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.840290 (E_RNA) where: Base-Base interactions energy: -91.671 where: short stacking energy: -57.015 Base-Backbone interact. energy: 3.446 local terms energy: -113.615368 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -3.267 tors. eta vs tors. theta energy: 5.431 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -704.724604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.724604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.724604 (E_RNA) where: Base-Base interactions energy: -495.079 where: short stacking energy: -201.330 Base-Backbone interact. energy: -0.501 local terms energy: -209.144559 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -46.597 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -689.272552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.272552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.272552 (E_RNA) where: Base-Base interactions energy: -470.849 where: short stacking energy: -214.536 Base-Backbone interact. energy: -1.926 local terms energy: -216.497887 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -48.931 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -689.086392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.086392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.086392 (E_RNA) where: Base-Base interactions energy: -455.844 where: short stacking energy: -207.331 Base-Backbone interact. energy: -0.696 local terms energy: -232.545818 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -68.659 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -635.378448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.378448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.378448 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -166.254 Base-Backbone interact. energy: -1.707 local terms energy: -196.280067 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -39.227 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -531.525278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525278 (E_RNA) where: Base-Base interactions energy: -350.981 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.550 local terms energy: -179.994816 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -29.368 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: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -501.216259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.216259 (E_RNA) where: Base-Base interactions energy: -325.096 where: short stacking energy: -152.504 Base-Backbone interact. energy: -1.244 local terms energy: -174.875490 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -478.721117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.721117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.721117 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -135.823 Base-Backbone interact. energy: 0.301 local terms energy: -167.244489 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -29.178 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: 36 Temperature: 1.250000 Total energy: -389.307286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.307286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.307286 (E_RNA) where: Base-Base interactions energy: -219.789 where: short stacking energy: -116.754 Base-Backbone interact. energy: -1.162 local terms energy: -168.356493 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -10.575 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -214.501551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.501551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.501551 (E_RNA) where: Base-Base interactions energy: -81.591 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.420 local terms energy: -132.491309 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -10.117 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: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -215.493371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.493371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.493371 (E_RNA) where: Base-Base interactions energy: -89.444 where: short stacking energy: -55.790 Base-Backbone interact. energy: -0.531 local terms energy: -125.517817 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: 2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -699.928224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.928224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.928224 (E_RNA) where: Base-Base interactions energy: -489.359 where: short stacking energy: -194.870 Base-Backbone interact. energy: -0.732 local terms energy: -209.837108 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -679.701410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.701410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.701410 (E_RNA) where: Base-Base interactions energy: -447.517 where: short stacking energy: -201.983 Base-Backbone interact. energy: -1.700 local terms energy: -230.484203 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -52.413 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -664.227741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.227741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.227741 (E_RNA) where: Base-Base interactions energy: -458.375 where: short stacking energy: -216.037 Base-Backbone interact. energy: 0.351 local terms energy: -206.203856 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -640.843360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.843360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.843360 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -199.916 Base-Backbone interact. energy: -0.587 local terms energy: -207.159611 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -552.006201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006201 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -153.719 Base-Backbone interact. energy: -2.261 local terms energy: -184.114008 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -23.016 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -552.789610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.789610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789610 (E_RNA) where: Base-Base interactions energy: -361.608 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.450 local terms energy: -190.732144 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -39.093 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -499.351062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.351062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.351062 (E_RNA) where: Base-Base interactions energy: -328.089 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.662 local terms energy: -170.599264 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -29.337 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -374.024386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.024386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.024386 (E_RNA) where: Base-Base interactions energy: -207.329 where: short stacking energy: -102.226 Base-Backbone interact. energy: -1.547 local terms energy: -165.148632 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -262.846969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.846969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.846969 (E_RNA) where: Base-Base interactions energy: -134.102 where: short stacking energy: -88.547 Base-Backbone interact. energy: -1.576 local terms energy: -127.168334 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -189.669392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.669392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.669392 (E_RNA) where: Base-Base interactions energy: -77.802 where: short stacking energy: -63.610 Base-Backbone interact. energy: -0.632 local terms energy: -111.234956 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -718.758929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.758929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.758929 (E_RNA) where: Base-Base interactions energy: -509.834 where: short stacking energy: -198.721 Base-Backbone interact. energy: -1.738 local terms energy: -207.186531 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -671.603467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.603467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.603467 (E_RNA) where: Base-Base interactions energy: -449.818 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.539 local terms energy: -221.246458 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -665.650559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.650559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.650559 (E_RNA) where: Base-Base interactions energy: -444.636 where: short stacking energy: -210.227 Base-Backbone interact. energy: -1.639 local terms energy: -219.375386 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -30.728 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: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -642.078408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.078408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.078408 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -180.206 Base-Backbone interact. energy: -1.084 local terms energy: -198.458149 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -562.593751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593751 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -173.278 Base-Backbone interact. energy: -1.668 local terms energy: -188.297346 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -547.753340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753340 (E_RNA) where: Base-Base interactions energy: -347.951 where: short stacking energy: -166.758 Base-Backbone interact. energy: 1.153 local terms energy: -200.955077 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -39.265 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -517.567520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.567520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.567520 (E_RNA) where: Base-Base interactions energy: -336.461 where: short stacking energy: -162.372 Base-Backbone interact. energy: 0.704 local terms energy: -181.810817 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -360.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.458173 (E_RNA) where: Base-Base interactions energy: -212.940 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.583 local terms energy: -146.935172 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -296.919259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.919259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.919259 (E_RNA) where: Base-Base interactions energy: -162.519 where: short stacking energy: -79.453 Base-Backbone interact. energy: -0.885 local terms energy: -133.515590 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: 3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -217.482785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.482785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.482785 (E_RNA) where: Base-Base interactions energy: -105.352 where: short stacking energy: -72.854 Base-Backbone interact. energy: 3.315 local terms energy: -115.446104 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: 2.373 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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -726.556399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.556399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.556399 (E_RNA) where: Base-Base interactions energy: -502.352 where: short stacking energy: -216.065 Base-Backbone interact. energy: -0.653 local terms energy: -223.551608 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -670.699744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.699744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.699744 (E_RNA) where: Base-Base interactions energy: -451.126 where: short stacking energy: -214.158 Base-Backbone interact. energy: -0.787 local terms energy: -218.786837 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -648.402711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.402711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.402711 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -198.438 Base-Backbone interact. energy: -1.490 local terms energy: -205.810819 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -50.680 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: 39 Temperature: 1.050000 Total energy: -648.144402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.144402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.144402 (E_RNA) where: Base-Base interactions energy: -442.550 where: short stacking energy: -200.070 Base-Backbone interact. energy: -0.358 local terms energy: -205.236685 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -533.604796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604796 (E_RNA) where: Base-Base interactions energy: -344.822 where: short stacking energy: -154.900 Base-Backbone interact. energy: -1.146 local terms energy: -187.636705 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -547.353585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.353585 (E_RNA) where: Base-Base interactions energy: -351.868 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.849 local terms energy: -194.636977 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -456.127111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.127111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.127111 (E_RNA) where: Base-Base interactions energy: -283.206 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.857 local terms energy: -172.064230 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -347.600660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600660 (E_RNA) where: Base-Base interactions energy: -179.447 where: short stacking energy: -116.609 Base-Backbone interact. energy: 0.707 local terms energy: -168.859983 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -323.783592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.783592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.783592 (E_RNA) where: Base-Base interactions energy: -190.012 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.593 local terms energy: -133.177673 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -2.123 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -224.462793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.462793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.462793 (E_RNA) where: Base-Base interactions energy: -92.940 where: short stacking energy: -74.341 Base-Backbone interact. energy: 0.559 local terms energy: -132.081826 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -722.454802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.454802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.454802 (E_RNA) where: Base-Base interactions energy: -502.355 where: short stacking energy: -197.850 Base-Backbone interact. energy: -0.245 local terms energy: -219.855720 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -694.283322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.283322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.283322 (E_RNA) where: Base-Base interactions energy: -450.100 where: short stacking energy: -214.825 Base-Backbone interact. energy: -0.965 local terms energy: -243.218864 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -60.465 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -689.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.081480 (E_RNA) where: Base-Base interactions energy: -450.453 where: short stacking energy: -212.267 Base-Backbone interact. energy: -0.463 local terms energy: -238.166088 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -626.950827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.950827 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -186.379 Base-Backbone interact. energy: -2.147 local terms energy: -217.157362 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -567.571262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.571262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571262 (E_RNA) where: Base-Base interactions energy: -371.716 where: short stacking energy: -163.916 Base-Backbone interact. energy: -2.204 local terms energy: -193.651677 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -26.281 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -530.556547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.556547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.556547 (E_RNA) where: Base-Base interactions energy: -360.096 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.261 local terms energy: -170.199715 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -384.675666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.675666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.675666 (E_RNA) where: Base-Base interactions energy: -231.722 where: short stacking energy: -102.314 Base-Backbone interact. energy: 0.515 local terms energy: -153.468864 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -17.155 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -363.007133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.007133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.007133 (E_RNA) where: Base-Base interactions energy: -198.383 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.364 local terms energy: -164.260200 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -28.116 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: 40 Temperature: 1.300000 Total energy: -351.972856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.972856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.972856 (E_RNA) where: Base-Base interactions energy: -206.328 where: short stacking energy: -110.995 Base-Backbone interact. energy: 3.107 local terms energy: -148.752030 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -237.402879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.402879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.402879 (E_RNA) where: Base-Base interactions energy: -123.786 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.790 local terms energy: -112.826778 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -713.132921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.132921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.132921 (E_RNA) where: Base-Base interactions energy: -490.632 where: short stacking energy: -198.421 Base-Backbone interact. energy: 0.051 local terms energy: -222.551287 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -696.640676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.640676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.640676 (E_RNA) where: Base-Base interactions energy: -469.393 where: short stacking energy: -217.291 Base-Backbone interact. energy: -0.393 local terms energy: -226.854713 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -38.100 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: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -682.955666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.955666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.955666 (E_RNA) where: Base-Base interactions energy: -459.974 where: short stacking energy: -208.617 Base-Backbone interact. energy: 1.625 local terms energy: -224.606879 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -61.659 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -662.266647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.266647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.266647 (E_RNA) where: Base-Base interactions energy: -448.675 where: short stacking energy: -210.852 Base-Backbone interact. energy: -0.261 local terms energy: -213.330192 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -598.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016356 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.846 local terms energy: -196.606353 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -40.720 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -551.900863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900863 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -188.719 Base-Backbone interact. energy: -0.015 local terms energy: -179.864208 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -358.629804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.629804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.629804 (E_RNA) where: Base-Base interactions energy: -204.787 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.426 local terms energy: -153.416583 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -367.067719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.067719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.067719 (E_RNA) where: Base-Base interactions energy: -212.690 where: short stacking energy: -122.927 Base-Backbone interact. energy: -1.436 local terms energy: -152.941577 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -20.997 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -348.629694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.629694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.629694 (E_RNA) where: Base-Base interactions energy: -193.645 where: short stacking energy: -98.771 Base-Backbone interact. energy: 0.120 local terms energy: -155.104651 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -20.319 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: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -293.932797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.932797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.932797 (E_RNA) where: Base-Base interactions energy: -160.376 where: short stacking energy: -98.261 Base-Backbone interact. energy: 1.563 local terms energy: -135.119403 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -734.573473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.573473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.573473 (E_RNA) where: Base-Base interactions energy: -517.376 where: short stacking energy: -202.225 Base-Backbone interact. energy: -0.488 local terms energy: -216.708996 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -54.684 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -677.927160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.927160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.927160 (E_RNA) where: Base-Base interactions energy: -462.556 where: short stacking energy: -211.734 Base-Backbone interact. energy: -0.249 local terms energy: -215.121947 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.964 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: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -673.810129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.810129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.810129 (E_RNA) where: Base-Base interactions energy: -463.176 where: short stacking energy: -197.674 Base-Backbone interact. energy: -0.681 local terms energy: -209.953038 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -613.550309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.550309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.550309 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -166.830 Base-Backbone interact. energy: -1.635 local terms energy: -208.781781 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -656.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.852395 (E_RNA) where: Base-Base interactions energy: -451.947 where: short stacking energy: -186.589 Base-Backbone interact. energy: -1.075 local terms energy: -203.830133 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -533.959535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.959535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.959535 (E_RNA) where: Base-Base interactions energy: -351.252 where: short stacking energy: -159.449 Base-Backbone interact. energy: -2.634 local terms energy: -180.073263 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -32.695 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: 42 Temperature: 1.200000 Total energy: -386.365251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.365251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.365251 (E_RNA) where: Base-Base interactions energy: -229.912 where: short stacking energy: -130.463 Base-Backbone interact. energy: -1.063 local terms energy: -155.389509 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -26.286 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -351.222565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.222565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.222565 (E_RNA) where: Base-Base interactions energy: -202.347 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.283 local terms energy: -148.593449 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -15.934 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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -335.956991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.956991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956991 (E_RNA) where: Base-Base interactions energy: -178.442 where: short stacking energy: -98.185 Base-Backbone interact. energy: 0.054 local terms energy: -157.569149 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -10.491 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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -290.713220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.713220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.713220 (E_RNA) where: Base-Base interactions energy: -147.208 where: short stacking energy: -90.046 Base-Backbone interact. energy: 0.666 local terms energy: -144.171277 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -15.387 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -738.996895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.996895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.996895 (E_RNA) where: Base-Base interactions energy: -508.869 where: short stacking energy: -202.669 Base-Backbone interact. energy: -0.658 local terms energy: -229.469475 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -682.935728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.935728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.935728 (E_RNA) where: Base-Base interactions energy: -459.804 where: short stacking energy: -213.503 Base-Backbone interact. energy: -1.905 local terms energy: -221.226380 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -56.023 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -650.278552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.278552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.278552 (E_RNA) where: Base-Base interactions energy: -453.786 where: short stacking energy: -195.645 Base-Backbone interact. energy: 0.647 local terms energy: -197.139046 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -696.991622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.991622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.991622 (E_RNA) where: Base-Base interactions energy: -479.349 where: short stacking energy: -221.633 Base-Backbone interact. energy: -0.961 local terms energy: -216.681066 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -622.734547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.734547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.734547 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -178.225 Base-Backbone interact. energy: -1.037 local terms energy: -200.861373 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -539.962965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.962965 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.437 local terms energy: -163.008611 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -383.129002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.129002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.129002 (E_RNA) where: Base-Base interactions energy: -223.788 where: short stacking energy: -128.475 Base-Backbone interact. energy: -0.658 local terms energy: -158.682724 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -361.523094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.523094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.523094 (E_RNA) where: Base-Base interactions energy: -192.137 where: short stacking energy: -107.060 Base-Backbone interact. energy: -0.594 local terms energy: -168.791997 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -21.562 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -366.026320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.026320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.026320 (E_RNA) where: Base-Base interactions energy: -214.620 where: short stacking energy: -107.709 Base-Backbone interact. energy: -0.695 local terms energy: -150.711427 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -20.408 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: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -263.714215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.714215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.714215 (E_RNA) where: Base-Base interactions energy: -148.026 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.967 local terms energy: -114.720332 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: 1.941 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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -740.950438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.950438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.950438 (E_RNA) where: Base-Base interactions energy: -514.565 where: short stacking energy: -210.844 Base-Backbone interact. energy: -0.837 local terms energy: -225.548384 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -55.933 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: 44 Temperature: 0.950000 Total energy: -672.848761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.848761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.848761 (E_RNA) where: Base-Base interactions energy: -457.690 where: short stacking energy: -210.217 Base-Backbone interact. energy: -1.603 local terms energy: -213.555310 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -55.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -703.235182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.235182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.235182 (E_RNA) where: Base-Base interactions energy: -492.104 where: short stacking energy: -214.055 Base-Backbone interact. energy: -0.609 local terms energy: -210.522376 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -58.619 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -646.606136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.606136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.606136 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -193.738 Base-Backbone interact. energy: -0.276 local terms energy: -208.523789 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -607.628560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.628560 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -187.641 Base-Backbone interact. energy: -0.419 local terms energy: -213.353606 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -50.350 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -563.424400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.424400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424400 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -171.565 Base-Backbone interact. energy: 2.587 local terms energy: -187.089215 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -28.708 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: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -361.435633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.435633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.435633 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.814 local terms energy: -149.856072 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -8.678 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: 44 Temperature: 1.250000 Total energy: -377.546407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.546407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.546407 (E_RNA) where: Base-Base interactions energy: -226.044 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.666 local terms energy: -150.837110 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -16.940 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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -319.718490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.718490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.718490 (E_RNA) where: Base-Base interactions energy: -166.093 where: short stacking energy: -111.204 Base-Backbone interact. energy: -0.403 local terms energy: -153.221569 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -346.073306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.073306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.073306 (E_RNA) where: Base-Base interactions energy: -200.761 where: short stacking energy: -101.118 Base-Backbone interact. energy: -0.337 local terms energy: -144.975492 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.255 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -735.723047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.723047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.723047 (E_RNA) where: Base-Base interactions energy: -509.523 where: short stacking energy: -209.208 Base-Backbone interact. energy: -0.181 local terms energy: -226.018264 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -55.303 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: 45 Temperature: 0.950000 Total energy: -749.641227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.641227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.641227 (E_RNA) where: Base-Base interactions energy: -507.336 where: short stacking energy: -236.176 Base-Backbone interact. energy: -0.637 local terms energy: -241.668578 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -63.298 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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -648.042796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.042796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.042796 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -207.092 Base-Backbone interact. energy: -0.181 local terms energy: -209.231320 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -54.254 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -669.593745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.593745 (E_RNA) where: Base-Base interactions energy: -449.828 where: short stacking energy: -207.004 Base-Backbone interact. energy: 0.557 local terms energy: -220.322219 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -600.250827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.250827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250827 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -181.183 Base-Backbone interact. energy: 1.736 local terms energy: -196.477562 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -563.691654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.691654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.691654 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.848 local terms energy: -173.353288 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -31.307 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -426.496431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.496431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.496431 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -122.420 Base-Backbone interact. energy: -1.514 local terms energy: -168.126537 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -371.918130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.918130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.918130 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -104.469 Base-Backbone interact. energy: -1.032 local terms energy: -138.009418 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -11.293 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -271.754981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.754981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.754981 (E_RNA) where: Base-Base interactions energy: -134.741 where: short stacking energy: -77.691 Base-Backbone interact. energy: -1.509 local terms energy: -135.505476 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -319.489700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.489700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.489700 (E_RNA) where: Base-Base interactions energy: -172.282 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.485 local terms energy: -146.722285 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -774.403474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.403474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.403474 (E_RNA) where: Base-Base interactions energy: -534.499 where: short stacking energy: -229.216 Base-Backbone interact. energy: -0.546 local terms energy: -239.358824 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -720.580599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.580599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.580599 (E_RNA) where: Base-Base interactions energy: -494.253 where: short stacking energy: -205.804 Base-Backbone interact. energy: -0.937 local terms energy: -225.391269 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -55.814 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: 46 Temperature: 1.000000 Total energy: -674.029486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.029486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.029486 (E_RNA) where: Base-Base interactions energy: -449.258 where: short stacking energy: -209.002 Base-Backbone interact. energy: -1.256 local terms energy: -223.515011 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -28.739 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: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -645.097385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.097385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.097385 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -186.372 Base-Backbone interact. energy: -0.872 local terms energy: -214.726584 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -583.502970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502970 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -171.602 Base-Backbone interact. energy: -1.666 local terms energy: -194.801021 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -547.039245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.039245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039245 (E_RNA) where: Base-Base interactions energy: -352.357 where: short stacking energy: -148.258 Base-Backbone interact. energy: -2.176 local terms energy: -192.507091 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -445.510154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.510154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.510154 (E_RNA) where: Base-Base interactions energy: -285.867 where: short stacking energy: -126.297 Base-Backbone interact. energy: 0.187 local terms energy: -159.829413 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -389.373769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.373769 (E_RNA) where: Base-Base interactions energy: -223.375 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.589 local terms energy: -165.410225 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -339.849598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.849598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.849598 (E_RNA) where: Base-Base interactions energy: -196.463 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.381 local terms energy: -143.005280 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -278.772207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.772207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.772207 (E_RNA) where: Base-Base interactions energy: -138.189 where: short stacking energy: -75.393 Base-Backbone interact. energy: -0.677 local terms energy: -139.905641 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -799.985556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.985556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.985556 (E_RNA) where: Base-Base interactions energy: -545.873 where: short stacking energy: -250.811 Base-Backbone interact. energy: -1.628 local terms energy: -252.484308 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -73.575 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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -709.698877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.698877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.698877 (E_RNA) where: Base-Base interactions energy: -487.584 where: short stacking energy: -196.890 Base-Backbone interact. energy: -0.540 local terms energy: -221.575668 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -31.842 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -686.802278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.802278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.802278 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -206.924 Base-Backbone interact. energy: 0.055 local terms energy: -243.657983 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -63.761 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -642.813714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.813714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.813714 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -203.709 Base-Backbone interact. energy: -1.911 local terms energy: -211.892366 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -550.768214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.768214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.768214 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -154.850 Base-Backbone interact. energy: 0.386 local terms energy: -196.532766 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -547.804778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.804778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.804778 (E_RNA) where: Base-Base interactions energy: -369.499 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.314 local terms energy: -177.991664 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -42.797 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -423.990549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.990549 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -139.105 Base-Backbone interact. energy: -1.952 local terms energy: -157.591889 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -25.579 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: 47 Temperature: 1.250000 Total energy: -374.286985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.286985 (E_RNA) where: Base-Base interactions energy: -197.096 where: short stacking energy: -110.894 Base-Backbone interact. energy: -1.331 local terms energy: -175.859864 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -317.098761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.098761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.098761 (E_RNA) where: Base-Base interactions energy: -180.831 where: short stacking energy: -88.600 Base-Backbone interact. energy: 1.656 local terms energy: -137.924438 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -266.130944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.130944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.130944 (E_RNA) where: Base-Base interactions energy: -113.886 where: short stacking energy: -71.676 Base-Backbone interact. energy: 0.352 local terms energy: -152.596202 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -2.091 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -780.083240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.083240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.083240 (E_RNA) where: Base-Base interactions energy: -533.975 where: short stacking energy: -239.098 Base-Backbone interact. energy: -0.592 local terms energy: -245.515806 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -708.243088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.243088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.243088 (E_RNA) where: Base-Base interactions energy: -491.185 where: short stacking energy: -196.928 Base-Backbone interact. energy: -1.119 local terms energy: -215.938778 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -686.146426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.146426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.146426 (E_RNA) where: Base-Base interactions energy: -451.569 where: short stacking energy: -220.133 Base-Backbone interact. energy: 3.516 local terms energy: -238.093110 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -62.749 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -628.132973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.132973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.132973 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -187.857 Base-Backbone interact. energy: -0.653 local terms energy: -219.406205 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -52.456 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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -565.756138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756138 (E_RNA) where: Base-Base interactions energy: -379.216 where: short stacking energy: -165.058 Base-Backbone interact. energy: -1.501 local terms energy: -185.038999 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -36.368 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -537.216592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.216592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216592 (E_RNA) where: Base-Base interactions energy: -360.073 where: short stacking energy: -163.432 Base-Backbone interact. energy: 2.178 local terms energy: -179.321767 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -34.712 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -441.287060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.287060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.287060 (E_RNA) where: Base-Base interactions energy: -277.388 where: short stacking energy: -114.270 Base-Backbone interact. energy: -1.468 local terms energy: -162.431721 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -442.747808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.747808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.747808 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -132.730 Base-Backbone interact. energy: -1.319 local terms energy: -180.436581 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -371.504731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.504731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.504731 (E_RNA) where: Base-Base interactions energy: -200.498 where: short stacking energy: -98.703 Base-Backbone interact. energy: -1.579 local terms energy: -169.427858 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -281.994170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.994170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.994170 (E_RNA) where: Base-Base interactions energy: -146.175 where: short stacking energy: -87.381 Base-Backbone interact. energy: -1.490 local terms energy: -134.328610 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -788.980930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.980930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.980930 (E_RNA) where: Base-Base interactions energy: -541.223 where: short stacking energy: -241.694 Base-Backbone interact. energy: -0.372 local terms energy: -247.385047 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -70.731 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -704.767369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.767369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.767369 (E_RNA) where: Base-Base interactions energy: -477.360 where: short stacking energy: -231.958 Base-Backbone interact. energy: -0.483 local terms energy: -226.924168 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -68.826 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: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -697.374160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.374160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.374160 (E_RNA) where: Base-Base interactions energy: -487.845 where: short stacking energy: -208.011 Base-Backbone interact. energy: -0.499 local terms energy: -209.030505 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -53.910 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -606.957853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.957853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957853 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -178.142 Base-Backbone interact. energy: -0.395 local terms energy: -220.445937 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -567.932570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932570 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.922 local terms energy: -200.078437 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -497.076964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.076964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.076964 (E_RNA) where: Base-Base interactions energy: -321.859 where: short stacking energy: -129.408 Base-Backbone interact. energy: -2.710 local terms energy: -172.507953 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -446.342943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.342943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.342943 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -118.238 Base-Backbone interact. energy: -1.158 local terms energy: -169.831014 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -18.205 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -437.710459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.710459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.710459 (E_RNA) where: Base-Base interactions energy: -271.125 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.291 local terms energy: -166.294699 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -25.483 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -330.488026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.488026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.488026 (E_RNA) where: Base-Base interactions energy: -209.913 where: short stacking energy: -94.145 Base-Backbone interact. energy: 1.150 local terms energy: -121.725760 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -10.776 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: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -206.060302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.060302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.060302 (E_RNA) where: Base-Base interactions energy: -73.751 where: short stacking energy: -67.450 Base-Backbone interact. energy: -1.062 local terms energy: -131.247866 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: 3.123 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -786.070486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.070486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.070486 (E_RNA) where: Base-Base interactions energy: -548.885 where: short stacking energy: -240.506 Base-Backbone interact. energy: -0.617 local terms energy: -236.568196 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -689.160632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.160632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.160632 (E_RNA) where: Base-Base interactions energy: -456.815 where: short stacking energy: -207.494 Base-Backbone interact. energy: -0.328 local terms energy: -232.018200 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -63.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -673.100448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.100448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.100448 (E_RNA) where: Base-Base interactions energy: -461.920 where: short stacking energy: -191.863 Base-Backbone interact. energy: -0.355 local terms energy: -210.825181 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -600.019469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.019469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019469 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -190.609 Base-Backbone interact. energy: -0.941 local terms energy: -210.339762 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -571.816102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816102 (E_RNA) where: Base-Base interactions energy: -366.001 where: short stacking energy: -167.602 Base-Backbone interact. energy: -1.847 local terms energy: -203.968058 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -38.241 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -509.749860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.749860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.749860 (E_RNA) where: Base-Base interactions energy: -322.899 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.566 local terms energy: -186.284927 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -440.980901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.980901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.980901 (E_RNA) where: Base-Base interactions energy: -277.649 where: short stacking energy: -135.729 Base-Backbone interact. energy: -1.975 local terms energy: -161.357551 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -391.973275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.973275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.973275 (E_RNA) where: Base-Base interactions energy: -237.264 where: short stacking energy: -109.214 Base-Backbone interact. energy: -0.935 local terms energy: -153.774663 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -373.029980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.029980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.029980 (E_RNA) where: Base-Base interactions energy: -222.701 where: short stacking energy: -111.483 Base-Backbone interact. energy: 0.561 local terms energy: -150.890152 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -24.684 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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -207.198270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.198270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.198270 (E_RNA) where: Base-Base interactions energy: -73.087 where: short stacking energy: -60.242 Base-Backbone interact. energy: 0.742 local terms energy: -134.853105 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: 3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -780.518496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.518496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.518496 (E_RNA) where: Base-Base interactions energy: -541.460 where: short stacking energy: -233.999 Base-Backbone interact. energy: -0.226 local terms energy: -238.832828 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -34.487 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -691.760454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.760454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.760454 (E_RNA) where: Base-Base interactions energy: -459.480 where: short stacking energy: -223.681 Base-Backbone interact. energy: 0.638 local terms energy: -232.918756 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -673.058822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.058822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.058822 (E_RNA) where: Base-Base interactions energy: -461.082 where: short stacking energy: -190.722 Base-Backbone interact. energy: -0.093 local terms energy: -211.884462 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -47.870 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -621.182620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.182620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.182620 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -198.430 Base-Backbone interact. energy: -0.967 local terms energy: -217.144983 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -583.337173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337173 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -181.130 Base-Backbone interact. energy: -1.246 local terms energy: -180.076736 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -549.376944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.376944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376944 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -181.931 Base-Backbone interact. energy: 1.140 local terms energy: -182.991448 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -446.860459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.860459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.860459 (E_RNA) where: Base-Base interactions energy: -287.828 where: short stacking energy: -123.973 Base-Backbone interact. energy: 2.515 local terms energy: -161.547699 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -395.878178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.878178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.878178 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -145.289 Base-Backbone interact. energy: 0.193 local terms energy: -162.364239 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -23.306 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -340.149157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.149157 (E_RNA) where: Base-Base interactions energy: -213.061 where: short stacking energy: -100.975 Base-Backbone interact. energy: -1.160 local terms energy: -125.927377 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -3.802 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -196.491033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.491033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.491033 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.379 local terms energy: -130.282954 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: 6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -795.950911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.950911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.950911 (E_RNA) where: Base-Base interactions energy: -539.880 where: short stacking energy: -225.928 Base-Backbone interact. energy: -2.195 local terms energy: -253.876263 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -69.032 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -691.107230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.107230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.107230 (E_RNA) where: Base-Base interactions energy: -468.588 where: short stacking energy: -223.288 Base-Backbone interact. energy: -0.805 local terms energy: -221.714011 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -688.748421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.748421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.748421 (E_RNA) where: Base-Base interactions energy: -469.663 where: short stacking energy: -205.617 Base-Backbone interact. energy: 2.225 local terms energy: -221.310628 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -605.137420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137420 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.560 local terms energy: -195.565202 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -46.780 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -584.975143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.975143 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -179.723 Base-Backbone interact. energy: -2.127 local terms energy: -196.552787 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -529.151437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.151437 (E_RNA) where: Base-Base interactions energy: -343.734 where: short stacking energy: -166.533 Base-Backbone interact. energy: -2.109 local terms energy: -183.308423 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -38.280 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -455.954412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.954412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.954412 (E_RNA) where: Base-Base interactions energy: -292.567 where: short stacking energy: -135.929 Base-Backbone interact. energy: -1.237 local terms energy: -162.149964 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -23.275 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -367.629222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.629222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.629222 (E_RNA) where: Base-Base interactions energy: -213.935 where: short stacking energy: -105.461 Base-Backbone interact. energy: -0.092 local terms energy: -153.601936 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -294.915451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.915451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.915451 (E_RNA) where: Base-Base interactions energy: -152.784 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.588 local terms energy: -141.543648 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -197.156450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.156450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.156450 (E_RNA) where: Base-Base interactions energy: -67.443 where: short stacking energy: -58.962 Base-Backbone interact. energy: -0.191 local terms energy: -129.523049 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: 10.897 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -794.270395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.270395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.270395 (E_RNA) where: Base-Base interactions energy: -546.193 where: short stacking energy: -238.109 Base-Backbone interact. energy: -1.447 local terms energy: -246.629605 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -695.244463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.244463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.244463 (E_RNA) where: Base-Base interactions energy: -467.356 where: short stacking energy: -195.208 Base-Backbone interact. energy: 3.989 local terms energy: -231.877049 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -59.664 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -682.262468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.262468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.262468 (E_RNA) where: Base-Base interactions energy: -459.249 where: short stacking energy: -212.663 Base-Backbone interact. energy: -3.308 local terms energy: -219.705109 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -607.514874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514874 (E_RNA) where: Base-Base interactions energy: -403.520 where: short stacking energy: -195.411 Base-Backbone interact. energy: -0.861 local terms energy: -203.134100 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.920 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -580.985299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.985299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985299 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -160.245 Base-Backbone interact. energy: 0.300 local terms energy: -200.273563 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -546.324549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.324549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324549 (E_RNA) where: Base-Base interactions energy: -371.860 where: short stacking energy: -152.343 Base-Backbone interact. energy: 0.662 local terms energy: -175.126843 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -495.953359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.953359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.953359 (E_RNA) where: Base-Base interactions energy: -308.058 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.551 local terms energy: -187.344200 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -31.748 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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -372.260221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.260221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.260221 (E_RNA) where: Base-Base interactions energy: -216.859 where: short stacking energy: -124.915 Base-Backbone interact. energy: 2.413 local terms energy: -157.813859 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -368.877697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.877697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.877697 (E_RNA) where: Base-Base interactions energy: -214.361 where: short stacking energy: -103.682 Base-Backbone interact. energy: -0.238 local terms energy: -154.278305 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -19.837 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: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -220.535428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.535428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.535428 (E_RNA) where: Base-Base interactions energy: -82.992 where: short stacking energy: -76.546 Base-Backbone interact. energy: 1.057 local terms energy: -138.599877 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -8.355 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -787.553691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.553691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.553691 (E_RNA) where: Base-Base interactions energy: -547.508 where: short stacking energy: -236.452 Base-Backbone interact. energy: -1.977 local terms energy: -238.069086 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -685.832802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.832802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.832802 (E_RNA) where: Base-Base interactions energy: -486.421 where: short stacking energy: -191.293 Base-Backbone interact. energy: -0.384 local terms energy: -199.027422 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -46.497 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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -668.739772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.739772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.739772 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -206.216 Base-Backbone interact. energy: -0.260 local terms energy: -227.751583 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -607.994047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994047 (E_RNA) where: Base-Base interactions energy: -399.744 where: short stacking energy: -186.548 Base-Backbone interact. energy: -0.466 local terms energy: -207.784826 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -583.074808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074808 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -162.828 Base-Backbone interact. energy: -3.460 local terms energy: -196.074809 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -552.941503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941503 (E_RNA) where: Base-Base interactions energy: -360.733 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.616 local terms energy: -191.592933 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -486.614176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.614176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.614176 (E_RNA) where: Base-Base interactions energy: -302.267 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.499 local terms energy: -183.848349 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -372.843523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.843523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.843523 (E_RNA) where: Base-Base interactions energy: -225.798 where: short stacking energy: -129.480 Base-Backbone interact. energy: -0.938 local terms energy: -146.107558 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -345.299571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.299571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.299571 (E_RNA) where: Base-Base interactions energy: -185.463 where: short stacking energy: -102.224 Base-Backbone interact. energy: -0.461 local terms energy: -159.375236 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -205.760605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.760605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.760605 (E_RNA) where: Base-Base interactions energy: -76.505 where: short stacking energy: -54.340 Base-Backbone interact. energy: -0.898 local terms energy: -128.357423 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -809.547323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.547323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.547323 (E_RNA) where: Base-Base interactions energy: -556.425 where: short stacking energy: -246.270 Base-Backbone interact. energy: 0.297 local terms energy: -253.418996 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -75.261 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: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -688.272701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.272701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.272701 (E_RNA) where: Base-Base interactions energy: -477.727 where: short stacking energy: -199.549 Base-Backbone interact. energy: -0.438 local terms energy: -210.107476 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -681.003667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.003667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.003667 (E_RNA) where: Base-Base interactions energy: -465.259 where: short stacking energy: -208.459 Base-Backbone interact. energy: -0.879 local terms energy: -214.865784 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -593.920417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920417 (E_RNA) where: Base-Base interactions energy: -387.396 where: short stacking energy: -191.396 Base-Backbone interact. energy: 0.406 local terms energy: -206.929802 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -595.599898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599898 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -167.467 Base-Backbone interact. energy: -1.204 local terms energy: -190.044420 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -40.947 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -547.151969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.151969 (E_RNA) where: Base-Base interactions energy: -355.443 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.409 local terms energy: -191.299433 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -478.165365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.165365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.165365 (E_RNA) where: Base-Base interactions energy: -320.651 where: short stacking energy: -141.906 Base-Backbone interact. energy: 0.176 local terms energy: -157.690664 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -25.633 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -375.638710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.638710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.638710 (E_RNA) where: Base-Base interactions energy: -217.127 where: short stacking energy: -101.002 Base-Backbone interact. energy: 0.410 local terms energy: -158.921529 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -389.402795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.402795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.402795 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.473 local terms energy: -152.590937 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -199.643077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.643077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.643077 (E_RNA) where: Base-Base interactions energy: -84.452 where: short stacking energy: -66.556 Base-Backbone interact. energy: 1.460 local terms energy: -116.650949 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -797.025690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.025690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.025690 (E_RNA) where: Base-Base interactions energy: -547.453 where: short stacking energy: -251.453 Base-Backbone interact. energy: -1.096 local terms energy: -248.476901 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -26.044 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -675.867604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.867604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867604 (E_RNA) where: Base-Base interactions energy: -471.371 where: short stacking energy: -188.803 Base-Backbone interact. energy: -0.626 local terms energy: -203.870726 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -678.985641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.985641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.985641 (E_RNA) where: Base-Base interactions energy: -446.924 where: short stacking energy: -210.992 Base-Backbone interact. energy: 0.679 local terms energy: -232.739948 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -596.259210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259210 (E_RNA) where: Base-Base interactions energy: -388.071 where: short stacking energy: -181.329 Base-Backbone interact. energy: -0.124 local terms energy: -208.064539 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -614.275104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.275104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.275104 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -174.498 Base-Backbone interact. energy: -1.029 local terms energy: -203.319261 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -46.957 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -554.909872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909872 (E_RNA) where: Base-Base interactions energy: -361.266 where: short stacking energy: -156.401 Base-Backbone interact. energy: 3.945 local terms energy: -197.588942 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -35.775 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -464.344868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.344868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.344868 (E_RNA) where: Base-Base interactions energy: -303.356 where: short stacking energy: -141.536 Base-Backbone interact. energy: -1.519 local terms energy: -159.470458 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -30.689 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -384.093224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.093224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.093224 (E_RNA) where: Base-Base interactions energy: -224.009 where: short stacking energy: -109.558 Base-Backbone interact. energy: 3.329 local terms energy: -163.413416 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -381.604290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.604290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.604290 (E_RNA) where: Base-Base interactions energy: -222.904 where: short stacking energy: -110.862 Base-Backbone interact. energy: 0.750 local terms energy: -159.449722 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -211.413635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.413635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.413635 (E_RNA) where: Base-Base interactions energy: -98.833 where: short stacking energy: -63.697 Base-Backbone interact. energy: 1.622 local terms energy: -114.202633 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: 6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -807.165498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.165498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.165498 (E_RNA) where: Base-Base interactions energy: -558.865 where: short stacking energy: -256.671 Base-Backbone interact. energy: -0.913 local terms energy: -247.387555 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -690.743936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.743936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.743936 (E_RNA) where: Base-Base interactions energy: -475.877 where: short stacking energy: -188.674 Base-Backbone interact. energy: -0.248 local terms energy: -214.619044 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -660.330736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.330736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.330736 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -193.138 Base-Backbone interact. energy: -1.337 local terms energy: -223.033844 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -604.818408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.818408 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -159.440 Base-Backbone interact. energy: -1.205 local terms energy: -198.089505 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -37.343 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -627.868764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.868764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.868764 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -181.668 Base-Backbone interact. energy: -1.946 local terms energy: -231.691808 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -544.740811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.740811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740811 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -178.727 Base-Backbone interact. energy: 0.763 local terms energy: -186.382363 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -421.425926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.425926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.425926 (E_RNA) where: Base-Base interactions energy: -272.173 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.217 local terms energy: -149.036781 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -357.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.626628 (E_RNA) where: Base-Base interactions energy: -211.683 where: short stacking energy: -98.611 Base-Backbone interact. energy: -1.197 local terms energy: -144.746737 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -347.530411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.530411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.530411 (E_RNA) where: Base-Base interactions energy: -202.828 where: short stacking energy: -97.249 Base-Backbone interact. energy: 1.145 local terms energy: -145.847658 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -7.621 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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -307.505936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.505936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.505936 (E_RNA) where: Base-Base interactions energy: -168.755 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.803 local terms energy: -137.947712 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -797.455684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.455684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.455684 (E_RNA) where: Base-Base interactions energy: -546.424 where: short stacking energy: -249.325 Base-Backbone interact. energy: -2.545 local terms energy: -248.486621 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -685.013374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.013374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.013374 (E_RNA) where: Base-Base interactions energy: -479.710 where: short stacking energy: -200.766 Base-Backbone interact. energy: -2.181 local terms energy: -203.122149 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -660.784094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.784094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.784094 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -209.438 Base-Backbone interact. energy: 1.170 local terms energy: -225.914068 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -57.245 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: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -586.230147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230147 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -179.606 Base-Backbone interact. energy: -1.398 local terms energy: -188.031769 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -601.000900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.000900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000900 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.706 local terms energy: -198.138618 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -44.185 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -519.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135803 (E_RNA) where: Base-Base interactions energy: -337.564 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.094 local terms energy: -181.477735 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -428.285345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.285345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.285345 (E_RNA) where: Base-Base interactions energy: -257.996 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.238 local terms energy: -170.050958 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -347.944268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.944268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.944268 (E_RNA) where: Base-Base interactions energy: -205.486 where: short stacking energy: -88.453 Base-Backbone interact. energy: -1.768 local terms energy: -140.690470 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -336.148953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.148953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.148953 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -96.619 Base-Backbone interact. energy: -1.832 local terms energy: -143.006923 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: 3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -358.392838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.392838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.392838 (E_RNA) where: Base-Base interactions energy: -218.417 where: short stacking energy: -111.469 Base-Backbone interact. energy: 3.092 local terms energy: -143.067642 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -14.133 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -817.836104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.836104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.836104 (E_RNA) where: Base-Base interactions energy: -580.981 where: short stacking energy: -247.283 Base-Backbone interact. energy: -0.707 local terms energy: -236.148393 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -76.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -701.795797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.795797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.795797 (E_RNA) where: Base-Base interactions energy: -461.415 where: short stacking energy: -221.703 Base-Backbone interact. energy: -1.174 local terms energy: -239.206155 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -684.995136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.995136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.995136 (E_RNA) where: Base-Base interactions energy: -476.387 where: short stacking energy: -202.467 Base-Backbone interact. energy: -0.229 local terms energy: -208.379335 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -53.619 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: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -612.859004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.859004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.859004 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -177.793 Base-Backbone interact. energy: -1.440 local terms energy: -207.235589 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -610.714155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.714155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714155 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -183.426 Base-Backbone interact. energy: -1.310 local terms energy: -204.605515 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -535.543403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.543403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.543403 (E_RNA) where: Base-Base interactions energy: -341.277 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.412 local terms energy: -193.854719 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -42.671 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -429.458646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.458646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.458646 (E_RNA) where: Base-Base interactions energy: -269.111 where: short stacking energy: -127.219 Base-Backbone interact. energy: -1.316 local terms energy: -159.031055 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -382.553639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.553639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.553639 (E_RNA) where: Base-Base interactions energy: -232.938 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.316 local terms energy: -149.299869 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -365.595072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.595072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.595072 (E_RNA) where: Base-Base interactions energy: -225.085 where: short stacking energy: -104.065 Base-Backbone interact. energy: -1.795 local terms energy: -138.714666 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -341.041332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.041332 (E_RNA) where: Base-Base interactions energy: -196.623 where: short stacking energy: -104.867 Base-Backbone interact. energy: 0.959 local terms energy: -145.377000 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -815.515480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.515480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.515480 (E_RNA) where: Base-Base interactions energy: -567.233 where: short stacking energy: -244.177 Base-Backbone interact. energy: -1.091 local terms energy: -247.191141 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -73.001 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: 60 Temperature: 0.950000 Total energy: -693.059158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.059158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.059158 (E_RNA) where: Base-Base interactions energy: -460.548 where: short stacking energy: -227.056 Base-Backbone interact. energy: -0.006 local terms energy: -232.505101 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -672.835212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.835212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.835212 (E_RNA) where: Base-Base interactions energy: -468.127 where: short stacking energy: -194.331 Base-Backbone interact. energy: -1.115 local terms energy: -203.593198 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.133 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -604.611768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611768 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -158.930 Base-Backbone interact. energy: -1.762 local terms energy: -177.241705 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -29.048 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -598.170343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170343 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.184 local terms energy: -194.152069 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -518.133516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.133516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.133516 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.890 local terms energy: -201.004848 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -42.783 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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -399.121716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.121716 (E_RNA) where: Base-Base interactions energy: -227.260 where: short stacking energy: -116.622 Base-Backbone interact. energy: -1.081 local terms energy: -170.781255 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -23.001 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -415.041545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.041545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.041545 (E_RNA) where: Base-Base interactions energy: -264.710 where: short stacking energy: -125.457 Base-Backbone interact. energy: -0.915 local terms energy: -149.415927 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -327.262956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.262956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.262956 (E_RNA) where: Base-Base interactions energy: -183.721 where: short stacking energy: -93.686 Base-Backbone interact. energy: -0.343 local terms energy: -143.198465 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -13.868 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: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -300.714631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.714631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.714631 (E_RNA) where: Base-Base interactions energy: -165.862 where: short stacking energy: -80.946 Base-Backbone interact. energy: 0.036 local terms energy: -134.888949 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -6.944 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -799.631267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.631267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.631267 (E_RNA) where: Base-Base interactions energy: -569.790 where: short stacking energy: -239.855 Base-Backbone interact. energy: -1.696 local terms energy: -228.145710 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -64.601 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: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -697.541241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.541241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.541241 (E_RNA) where: Base-Base interactions energy: -468.174 where: short stacking energy: -188.321 Base-Backbone interact. energy: -0.680 local terms energy: -228.687673 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -52.711 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -687.867893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.867893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.867893 (E_RNA) where: Base-Base interactions energy: -450.066 where: short stacking energy: -215.382 Base-Backbone interact. energy: -0.282 local terms energy: -237.519575 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -64.409 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: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -594.871566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871566 (E_RNA) where: Base-Base interactions energy: -404.313 where: short stacking energy: -173.893 Base-Backbone interact. energy: -1.604 local terms energy: -188.954791 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -580.111930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111930 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -186.830 Base-Backbone interact. energy: -1.802 local terms energy: -200.770609 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -526.350119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.350119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.350119 (E_RNA) where: Base-Base interactions energy: -337.726 where: short stacking energy: -148.831 Base-Backbone interact. energy: 1.210 local terms energy: -189.834791 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -418.872857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.872857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.872857 (E_RNA) where: Base-Base interactions energy: -254.470 where: short stacking energy: -127.178 Base-Backbone interact. energy: 1.138 local terms energy: -165.540638 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -482.455450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.455450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.455450 (E_RNA) where: Base-Base interactions energy: -307.273 where: short stacking energy: -151.785 Base-Backbone interact. energy: 1.132 local terms energy: -176.314705 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -349.206205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.206205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.206205 (E_RNA) where: Base-Base interactions energy: -199.914 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.443 local terms energy: -148.849038 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -17.467 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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -297.228608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.228608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.228608 (E_RNA) where: Base-Base interactions energy: -163.967 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.761 local terms energy: -132.500528 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -813.777661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.777661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.777661 (E_RNA) where: Base-Base interactions energy: -571.743 where: short stacking energy: -239.655 Base-Backbone interact. energy: 0.108 local terms energy: -242.142314 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -67.790 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -681.090755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.090755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.090755 (E_RNA) where: Base-Base interactions energy: -462.928 where: short stacking energy: -191.133 Base-Backbone interact. energy: -0.049 local terms energy: -218.113968 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -695.643616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.643616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.643616 (E_RNA) where: Base-Base interactions energy: -469.080 where: short stacking energy: -225.719 Base-Backbone interact. energy: -2.490 local terms energy: -224.073641 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -609.435836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.435836 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.772 local terms energy: -184.228542 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -28.439 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -579.988907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988907 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -189.420 Base-Backbone interact. energy: -2.165 local terms energy: -187.928655 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -551.896374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.896374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.896374 (E_RNA) where: Base-Base interactions energy: -353.468 where: short stacking energy: -157.005 Base-Backbone interact. energy: -1.122 local terms energy: -197.306605 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -46.856 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -521.816199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.816199 (E_RNA) where: Base-Base interactions energy: -323.545 where: short stacking energy: -146.823 Base-Backbone interact. energy: 0.169 local terms energy: -198.440017 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -396.763126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.763126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.763126 (E_RNA) where: Base-Base interactions energy: -239.677 where: short stacking energy: -117.257 Base-Backbone interact. energy: 0.555 local terms energy: -157.641218 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -21.712 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -346.751070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.751070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.751070 (E_RNA) where: Base-Base interactions energy: -177.790 where: short stacking energy: -96.168 Base-Backbone interact. energy: 0.883 local terms energy: -169.843653 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -302.050683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.050683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.050683 (E_RNA) where: Base-Base interactions energy: -154.085 where: short stacking energy: -68.728 Base-Backbone interact. energy: -1.186 local terms energy: -146.780306 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -802.916945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.916945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.916945 (E_RNA) where: Base-Base interactions energy: -560.376 where: short stacking energy: -243.026 Base-Backbone interact. energy: -2.206 local terms energy: -240.335521 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -71.789 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -684.601231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.601231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.601231 (E_RNA) where: Base-Base interactions energy: -452.205 where: short stacking energy: -218.203 Base-Backbone interact. energy: -0.574 local terms energy: -231.822045 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -31.151 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: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -668.600499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.600499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.600499 (E_RNA) where: Base-Base interactions energy: -445.653 where: short stacking energy: -181.462 Base-Backbone interact. energy: 1.498 local terms energy: -224.445289 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -598.004581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.004581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004581 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -200.990 Base-Backbone interact. energy: -2.238 local terms energy: -190.130639 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -50.771 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: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -587.779223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779223 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.408 local terms energy: -180.045214 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -30.246 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -579.460694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.460694 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -176.579 Base-Backbone interact. energy: 1.687 local terms energy: -192.977682 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -486.334676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.334676 (E_RNA) where: Base-Base interactions energy: -307.277 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.592 local terms energy: -178.465755 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -31.051 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: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -415.833652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.833652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.833652 (E_RNA) where: Base-Base interactions energy: -235.993 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.469 local terms energy: -179.371812 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -344.242403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.242403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.242403 (E_RNA) where: Base-Base interactions energy: -197.722 where: short stacking energy: -99.951 Base-Backbone interact. energy: 2.036 local terms energy: -148.556798 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -13.467 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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -301.029057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.029057 (E_RNA) where: Base-Base interactions energy: -162.286 where: short stacking energy: -86.515 Base-Backbone interact. energy: 1.365 local terms energy: -140.107793 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -16.562 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -810.072002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.072002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.072002 (E_RNA) where: Base-Base interactions energy: -560.947 where: short stacking energy: -236.895 Base-Backbone interact. energy: -0.693 local terms energy: -248.432530 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -69.924 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -694.103276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.103276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.103276 (E_RNA) where: Base-Base interactions energy: -450.980 where: short stacking energy: -223.432 Base-Backbone interact. energy: -0.640 local terms energy: -242.482721 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -651.999001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.999001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.999001 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -204.868 Base-Backbone interact. energy: 0.495 local terms energy: -221.646645 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -640.003732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.003732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.003732 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -181.624 Base-Backbone interact. energy: -0.408 local terms energy: -205.836461 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -571.169416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.169416 (E_RNA) where: Base-Base interactions energy: -377.924 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.259 local terms energy: -192.986774 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -582.200865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.200865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200865 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -182.700 Base-Backbone interact. energy: 0.366 local terms energy: -186.987088 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -482.023180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.023180 (E_RNA) where: Base-Base interactions energy: -294.098 where: short stacking energy: -138.359 Base-Backbone interact. energy: -0.451 local terms energy: -187.474657 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -29.625 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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -482.691471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.691471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.691471 (E_RNA) where: Base-Base interactions energy: -307.263 where: short stacking energy: -122.123 Base-Backbone interact. energy: -1.479 local terms energy: -173.949443 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -375.865273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.865273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.865273 (E_RNA) where: Base-Base interactions energy: -234.585 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.284 local terms energy: -140.996127 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -14.396 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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -331.818069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.818069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.818069 (E_RNA) where: Base-Base interactions energy: -180.278 where: short stacking energy: -98.584 Base-Backbone interact. energy: 0.002 local terms energy: -151.541829 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -806.216176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.216176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.216176 (E_RNA) where: Base-Base interactions energy: -563.609 where: short stacking energy: -245.840 Base-Backbone interact. energy: -0.198 local terms energy: -242.408986 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -38.857 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: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -663.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.267482 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -212.875 Base-Backbone interact. energy: -0.375 local terms energy: -220.334446 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -56.536 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: 65 Temperature: 1.000000 Total energy: -691.017043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.017043 (E_RNA) where: Base-Base interactions energy: -459.970 where: short stacking energy: -230.424 Base-Backbone interact. energy: -1.249 local terms energy: -229.797603 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -649.546391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.546391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.546391 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -194.001 Base-Backbone interact. energy: -0.379 local terms energy: -213.952480 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -604.765213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.765213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765213 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -185.196 Base-Backbone interact. energy: -0.427 local terms energy: -206.822009 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -511.725010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.725010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725010 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -148.028 Base-Backbone interact. energy: -0.139 local terms energy: -189.044680 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -532.687950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.687950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.687950 (E_RNA) where: Base-Base interactions energy: -367.006 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.610 local terms energy: -165.072332 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -490.279289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.279289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.279289 (E_RNA) where: Base-Base interactions energy: -315.259 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.987 local terms energy: -174.033280 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -38.055 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -353.681935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.681935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.681935 (E_RNA) where: Base-Base interactions energy: -213.614 where: short stacking energy: -96.383 Base-Backbone interact. energy: -1.077 local terms energy: -138.990646 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -271.582455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.582455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.582455 (E_RNA) where: Base-Base interactions energy: -139.859 where: short stacking energy: -80.972 Base-Backbone interact. energy: 1.122 local terms energy: -132.845500 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: 4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -810.991589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.991589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.991589 (E_RNA) where: Base-Base interactions energy: -559.968 where: short stacking energy: -251.131 Base-Backbone interact. energy: -1.713 local terms energy: -249.310527 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -668.193100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.193100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.193100 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -204.319 Base-Backbone interact. energy: -0.549 local terms energy: -235.765769 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -673.050718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.050718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.050718 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -203.474 Base-Backbone interact. energy: -1.869 local terms energy: -225.530456 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -59.764 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -649.509870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.509870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.509870 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -193.726 Base-Backbone interact. energy: -0.154 local terms energy: -210.024143 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -599.612721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.612721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.612721 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -181.000 Base-Backbone interact. energy: -0.803 local terms energy: -199.082353 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -43.016 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -508.356386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.356386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.356386 (E_RNA) where: Base-Base interactions energy: -327.880 where: short stacking energy: -161.910 Base-Backbone interact. energy: -1.997 local terms energy: -178.478933 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -542.872988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.872988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.872988 (E_RNA) where: Base-Base interactions energy: -343.596 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.244 local terms energy: -199.033699 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -486.150660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.150660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.150660 (E_RNA) where: Base-Base interactions energy: -318.693 where: short stacking energy: -152.735 Base-Backbone interact. energy: -1.402 local terms energy: -166.055421 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -375.253705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.253705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.253705 (E_RNA) where: Base-Base interactions energy: -221.022 where: short stacking energy: -111.327 Base-Backbone interact. energy: -1.412 local terms energy: -152.820316 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -21.422 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -284.084944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.084944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.084944 (E_RNA) where: Base-Base interactions energy: -165.271 where: short stacking energy: -98.872 Base-Backbone interact. energy: 0.140 local terms energy: -118.954732 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -14.650 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -811.465194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.465194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.465194 (E_RNA) where: Base-Base interactions energy: -557.200 where: short stacking energy: -244.319 Base-Backbone interact. energy: -1.158 local terms energy: -253.107121 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -67.609 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: 67 Temperature: 0.950000 Total energy: -667.199330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.199330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.199330 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -213.618 Base-Backbone interact. energy: -1.240 local terms energy: -233.537174 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -62.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -661.907232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.907232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.907232 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -193.491 Base-Backbone interact. energy: 0.966 local terms energy: -231.852976 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -57.351 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -628.711531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.711531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.711531 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -199.058 Base-Backbone interact. energy: -1.838 local terms energy: -217.131533 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -592.674392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674392 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -172.999 Base-Backbone interact. energy: 1.617 local terms energy: -185.997712 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -603.973823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.973823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973823 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -204.040 Base-Backbone interact. energy: -0.553 local terms energy: -186.965216 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -472.294580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.294580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294580 (E_RNA) where: Base-Base interactions energy: -308.090 where: short stacking energy: -140.778 Base-Backbone interact. energy: -2.000 local terms energy: -162.204504 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -30.202 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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -477.148334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.148334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.148334 (E_RNA) where: Base-Base interactions energy: -304.146 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.434 local terms energy: -172.568626 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -27.474 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -369.658881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.658881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.658881 (E_RNA) where: Base-Base interactions energy: -218.963 where: short stacking energy: -126.345 Base-Backbone interact. energy: 0.999 local terms energy: -151.695036 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -296.633884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.633884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.633884 (E_RNA) where: Base-Base interactions energy: -157.791 where: short stacking energy: -69.989 Base-Backbone interact. energy: -2.499 local terms energy: -136.343303 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -814.557021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.557021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.557021 (E_RNA) where: Base-Base interactions energy: -568.993 where: short stacking energy: -243.399 Base-Backbone interact. energy: -0.958 local terms energy: -244.605627 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -74.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -648.877561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.877561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.877561 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -201.390 Base-Backbone interact. energy: -0.688 local terms energy: -218.921833 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -62.571 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: 68 Temperature: 1.000000 Total energy: -674.706365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.706365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.706365 (E_RNA) where: Base-Base interactions energy: -454.851 where: short stacking energy: -220.086 Base-Backbone interact. energy: -0.239 local terms energy: -219.616108 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -635.851511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.851511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.851511 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -185.745 Base-Backbone interact. energy: -0.258 local terms energy: -193.377542 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -52.272 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -599.876633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876633 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -186.280 Base-Backbone interact. energy: -0.559 local terms energy: -192.223752 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -44.003 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -592.762370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762370 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -195.705 Base-Backbone interact. energy: -0.239 local terms energy: -198.149096 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -52.889 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -441.355510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.355510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.355510 (E_RNA) where: Base-Base interactions energy: -279.764 where: short stacking energy: -124.438 Base-Backbone interact. energy: -1.103 local terms energy: -160.489311 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -435.743686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.743686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.743686 (E_RNA) where: Base-Base interactions energy: -289.317 where: short stacking energy: -128.162 Base-Backbone interact. energy: 1.943 local terms energy: -148.370002 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -343.699493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.699493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.699493 (E_RNA) where: Base-Base interactions energy: -176.686 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.194 local terms energy: -166.820021 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -23.341 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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -268.741295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.741295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.741295 (E_RNA) where: Base-Base interactions energy: -134.299 where: short stacking energy: -74.158 Base-Backbone interact. energy: 1.063 local terms energy: -135.505521 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -806.395373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.395373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.395373 (E_RNA) where: Base-Base interactions energy: -561.092 where: short stacking energy: -247.380 Base-Backbone interact. energy: -0.455 local terms energy: -244.849138 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -71.413 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -688.370540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.370540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.370540 (E_RNA) where: Base-Base interactions energy: -458.140 where: short stacking energy: -206.396 Base-Backbone interact. energy: 2.980 local terms energy: -233.210438 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -654.577979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.577979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.577979 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -197.876 Base-Backbone interact. energy: -1.693 local terms energy: -224.946399 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -637.281506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.281506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.281506 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -195.038 Base-Backbone interact. energy: 0.220 local terms energy: -222.258562 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -595.845244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845244 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -177.743 Base-Backbone interact. energy: -0.885 local terms energy: -180.486143 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -551.262416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262416 (E_RNA) where: Base-Base interactions energy: -362.454 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.225 local terms energy: -188.583218 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -44.639 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -514.421231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.421231 (E_RNA) where: Base-Base interactions energy: -328.322 where: short stacking energy: -163.308 Base-Backbone interact. energy: 0.202 local terms energy: -186.300993 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -418.440528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.440528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.440528 (E_RNA) where: Base-Base interactions energy: -274.463 where: short stacking energy: -134.150 Base-Backbone interact. energy: 6.105 local terms energy: -150.082860 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -301.147158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.147158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.147158 (E_RNA) where: Base-Base interactions energy: -160.070 where: short stacking energy: -88.754 Base-Backbone interact. energy: -0.876 local terms energy: -140.201166 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -321.528166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.528166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.528166 (E_RNA) where: Base-Base interactions energy: -184.236 where: short stacking energy: -97.032 Base-Backbone interact. energy: 2.203 local terms energy: -139.494896 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -804.300558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.300558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.300558 (E_RNA) where: Base-Base interactions energy: -572.527 where: short stacking energy: -232.872 Base-Backbone interact. energy: -0.500 local terms energy: -231.272887 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -709.766874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.766874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.766874 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -223.961 Base-Backbone interact. energy: -2.576 local terms energy: -241.351486 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -653.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.811608 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -198.175 Base-Backbone interact. energy: -0.842 local terms energy: -220.222784 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -641.090638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.090638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.090638 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -202.058 Base-Backbone interact. energy: -1.826 local terms energy: -208.398436 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -597.130030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130030 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -183.871 Base-Backbone interact. energy: -0.377 local terms energy: -217.250292 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -49.830 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -557.565913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565913 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -149.640 Base-Backbone interact. energy: -1.368 local terms energy: -186.852752 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -544.274704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.274704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.274704 (E_RNA) where: Base-Base interactions energy: -367.109 where: short stacking energy: -186.640 Base-Backbone interact. energy: 2.784 local terms energy: -179.950377 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -388.716346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.716346 (E_RNA) where: Base-Base interactions energy: -210.248 where: short stacking energy: -117.120 Base-Backbone interact. energy: 2.652 local terms energy: -181.120473 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -373.101434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.101434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.101434 (E_RNA) where: Base-Base interactions energy: -244.103 where: short stacking energy: -113.326 Base-Backbone interact. energy: -1.385 local terms energy: -127.613052 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -269.805527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.805527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.805527 (E_RNA) where: Base-Base interactions energy: -143.620 where: short stacking energy: -84.255 Base-Backbone interact. energy: 2.432 local terms energy: -128.617735 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -787.802833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.802833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.802833 (E_RNA) where: Base-Base interactions energy: -551.507 where: short stacking energy: -227.622 Base-Backbone interact. energy: -2.105 local terms energy: -234.191355 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -68.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -698.564228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.564228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.564228 (E_RNA) where: Base-Base interactions energy: -456.188 where: short stacking energy: -216.686 Base-Backbone interact. energy: 0.175 local terms energy: -242.551693 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -66.338 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -674.249198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.249198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.249198 (E_RNA) where: Base-Base interactions energy: -455.936 where: short stacking energy: -198.492 Base-Backbone interact. energy: -0.825 local terms energy: -217.487721 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -619.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.792869 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -204.244 Base-Backbone interact. energy: 1.099 local terms energy: -222.026902 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -631.355551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.355551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.355551 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -193.369 Base-Backbone interact. energy: -1.659 local terms energy: -202.698485 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -49.217 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: 71 Temperature: 1.150000 Total energy: -536.260907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260907 (E_RNA) where: Base-Base interactions energy: -342.710 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.336 local terms energy: -193.215376 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -506.176083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.176083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.176083 (E_RNA) where: Base-Base interactions energy: -333.383 where: short stacking energy: -144.349 Base-Backbone interact. energy: 0.770 local terms energy: -173.563098 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -410.234495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.234495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.234495 (E_RNA) where: Base-Base interactions energy: -254.733 where: short stacking energy: -130.344 Base-Backbone interact. energy: -1.082 local terms energy: -154.420088 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -22.770 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -324.940604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.940604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.940604 (E_RNA) where: Base-Base interactions energy: -180.167 where: short stacking energy: -90.211 Base-Backbone interact. energy: 4.543 local terms energy: -149.316237 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -257.853567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.853567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.853567 (E_RNA) where: Base-Base interactions energy: -115.041 where: short stacking energy: -55.837 Base-Backbone interact. energy: -0.377 local terms energy: -142.435240 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -800.964607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.964607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.964607 (E_RNA) where: Base-Base interactions energy: -563.048 where: short stacking energy: -233.804 Base-Backbone interact. energy: -0.632 local terms energy: -237.284496 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -67.758 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -690.696270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.696270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.696270 (E_RNA) where: Base-Base interactions energy: -453.037 where: short stacking energy: -207.544 Base-Backbone interact. energy: -0.709 local terms energy: -236.950368 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -58.277 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -658.558268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.558268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.558268 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -186.000 Base-Backbone interact. energy: -2.354 local terms energy: -219.460242 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -54.077 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -648.277040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.277040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.277040 (E_RNA) where: Base-Base interactions energy: -449.998 where: short stacking energy: -181.250 Base-Backbone interact. energy: 0.871 local terms energy: -199.149687 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -588.571469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.571469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571469 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.351 local terms energy: -202.922108 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -30.732 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: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -558.415843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415843 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -161.510 Base-Backbone interact. energy: -1.116 local terms energy: -201.414377 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -538.655840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.655840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.655840 (E_RNA) where: Base-Base interactions energy: -350.461 where: short stacking energy: -155.082 Base-Backbone interact. energy: -1.446 local terms energy: -186.748041 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -32.454 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: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -446.795192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.795192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.795192 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -126.139 Base-Backbone interact. energy: 1.811 local terms energy: -170.609100 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -24.222 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: 72 Temperature: 1.300000 Total energy: -325.271638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.271638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.271638 (E_RNA) where: Base-Base interactions energy: -184.111 where: short stacking energy: -102.124 Base-Backbone interact. energy: 0.924 local terms energy: -142.084596 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -7.289 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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -208.102164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.102164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.102164 (E_RNA) where: Base-Base interactions energy: -77.985 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.304 local terms energy: -129.812743 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: 1.082 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -801.740820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.740820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.740820 (E_RNA) where: Base-Base interactions energy: -547.456 where: short stacking energy: -233.534 Base-Backbone interact. energy: -1.077 local terms energy: -253.207435 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -677.372651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.372651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.372651 (E_RNA) where: Base-Base interactions energy: -458.335 where: short stacking energy: -221.505 Base-Backbone interact. energy: -0.403 local terms energy: -218.634798 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -53.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -670.324351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.324351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.324351 (E_RNA) where: Base-Base interactions energy: -456.722 where: short stacking energy: -206.908 Base-Backbone interact. energy: -0.917 local terms energy: -212.685503 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -651.071230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.071230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.071230 (E_RNA) where: Base-Base interactions energy: -453.516 where: short stacking energy: -176.337 Base-Backbone interact. energy: 0.984 local terms energy: -198.539156 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -573.540657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.540657 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.302 local terms energy: -199.247539 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -549.075525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.075525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075525 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -162.807 Base-Backbone interact. energy: -1.420 local terms energy: -172.952409 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -34.874 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -501.294506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.294506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.294506 (E_RNA) where: Base-Base interactions energy: -312.190 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.728 local terms energy: -188.376754 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -402.640076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.640076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.640076 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -106.981 Base-Backbone interact. energy: -1.286 local terms energy: -156.712579 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -351.479963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.479963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.479963 (E_RNA) where: Base-Base interactions energy: -220.803 where: short stacking energy: -115.105 Base-Backbone interact. energy: 1.057 local terms energy: -131.733746 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -207.236295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.236295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.236295 (E_RNA) where: Base-Base interactions energy: -89.063 where: short stacking energy: -54.198 Base-Backbone interact. energy: -1.258 local terms energy: -116.915600 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: 3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -805.352764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.352764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.352764 (E_RNA) where: Base-Base interactions energy: -568.018 where: short stacking energy: -241.864 Base-Backbone interact. energy: -1.185 local terms energy: -236.149529 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -71.224 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -683.394136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.394136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.394136 (E_RNA) where: Base-Base interactions energy: -449.262 where: short stacking energy: -216.868 Base-Backbone interact. energy: -0.548 local terms energy: -233.584251 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -56.907 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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -712.560007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.560007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.560007 (E_RNA) where: Base-Base interactions energy: -479.116 where: short stacking energy: -204.165 Base-Backbone interact. energy: -0.592 local terms energy: -232.852221 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -654.656042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.656042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.656042 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -197.781 Base-Backbone interact. energy: -0.543 local terms energy: -217.243027 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -60.537 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -590.470383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.470383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470383 (E_RNA) where: Base-Base interactions energy: -402.384 where: short stacking energy: -173.009 Base-Backbone interact. energy: 0.626 local terms energy: -188.712376 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -556.475180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.475180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475180 (E_RNA) where: Base-Base interactions energy: -363.385 where: short stacking energy: -176.421 Base-Backbone interact. energy: -1.930 local terms energy: -191.160162 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.419 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -499.137658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.137658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137658 (E_RNA) where: Base-Base interactions energy: -329.220 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.897 local terms energy: -169.020065 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -44.303 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -335.166785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.166785 (E_RNA) where: Base-Base interactions energy: -177.899 where: short stacking energy: -95.801 Base-Backbone interact. energy: 0.842 local terms energy: -158.109874 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -351.961544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.961544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.961544 (E_RNA) where: Base-Base interactions energy: -201.170 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.582 local terms energy: -150.209709 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -214.288721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.288721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.288721 (E_RNA) where: Base-Base interactions energy: -94.506 where: short stacking energy: -57.320 Base-Backbone interact. energy: -1.770 local terms energy: -118.012530 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: 8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -812.902007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.902007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.902007 (E_RNA) where: Base-Base interactions energy: -554.164 where: short stacking energy: -231.493 Base-Backbone interact. energy: -1.603 local terms energy: -257.135076 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -72.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -700.535107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.535107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.535107 (E_RNA) where: Base-Base interactions energy: -491.226 where: short stacking energy: -202.088 Base-Backbone interact. energy: -0.871 local terms energy: -208.437819 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -20.979 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: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -689.729029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.729029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.729029 (E_RNA) where: Base-Base interactions energy: -458.690 where: short stacking energy: -216.994 Base-Backbone interact. energy: -0.249 local terms energy: -230.789772 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -661.028995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.028995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.028995 (E_RNA) where: Base-Base interactions energy: -447.395 where: short stacking energy: -215.391 Base-Backbone interact. energy: -1.561 local terms energy: -212.073167 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -583.708745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708745 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -168.942 Base-Backbone interact. energy: -1.314 local terms energy: -181.387745 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -34.652 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -545.139969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139969 (E_RNA) where: Base-Base interactions energy: -354.252 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.261 local terms energy: -190.627835 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -542.984332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.984332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.984332 (E_RNA) where: Base-Base interactions energy: -339.488 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.105 local terms energy: -203.391489 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -50.565 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: 75 Temperature: 1.250000 Total energy: -375.742109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.742109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742109 (E_RNA) where: Base-Base interactions energy: -205.137 where: short stacking energy: -120.884 Base-Backbone interact. energy: -1.108 local terms energy: -169.496462 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -322.534991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.534991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.534991 (E_RNA) where: Base-Base interactions energy: -171.556 where: short stacking energy: -93.834 Base-Backbone interact. energy: 0.032 local terms energy: -151.011270 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -247.469710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.469710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.469710 (E_RNA) where: Base-Base interactions energy: -113.352 where: short stacking energy: -66.090 Base-Backbone interact. energy: -1.380 local terms energy: -132.737662 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -21.229 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -817.977189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.977189 (E_RNA) where: Base-Base interactions energy: -564.735 where: short stacking energy: -246.598 Base-Backbone interact. energy: -0.903 local terms energy: -252.339139 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -713.017377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.017377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.017377 (E_RNA) where: Base-Base interactions energy: -491.663 where: short stacking energy: -200.374 Base-Backbone interact. energy: -0.427 local terms energy: -220.927332 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -26.740 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -691.552674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.552674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.552674 (E_RNA) where: Base-Base interactions energy: -453.358 where: short stacking energy: -210.138 Base-Backbone interact. energy: 0.480 local terms energy: -238.674696 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -63.977 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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -653.962450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.962450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.962450 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -200.002 Base-Backbone interact. energy: -0.529 local terms energy: -216.344374 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -59.708 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -591.256632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256632 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -179.538 Base-Backbone interact. energy: -2.505 local terms energy: -205.858930 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -41.354 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -560.866892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.866892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866892 (E_RNA) where: Base-Base interactions energy: -362.480 where: short stacking energy: -162.458 Base-Backbone interact. energy: -1.408 local terms energy: -196.979826 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -511.006567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.006567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.006567 (E_RNA) where: Base-Base interactions energy: -320.384 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.813 local terms energy: -189.809609 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -33.607 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -369.443468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.443468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443468 (E_RNA) where: Base-Base interactions energy: -217.215 where: short stacking energy: -121.779 Base-Backbone interact. energy: -1.142 local terms energy: -151.086478 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -238.657929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.657929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.657929 (E_RNA) where: Base-Base interactions energy: -98.697 where: short stacking energy: -86.332 Base-Backbone interact. energy: -3.234 local terms energy: -136.727497 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -317.224678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.224678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.224678 (E_RNA) where: Base-Base interactions energy: -170.632 where: short stacking energy: -98.607 Base-Backbone interact. energy: -0.088 local terms energy: -146.505467 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -15.825 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -808.839345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.839345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.839345 (E_RNA) where: Base-Base interactions energy: -551.225 where: short stacking energy: -250.149 Base-Backbone interact. energy: -1.040 local terms energy: -256.573957 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -74.969 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: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -700.000254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.000254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.000254 (E_RNA) where: Base-Base interactions energy: -467.676 where: short stacking energy: -226.263 Base-Backbone interact. energy: -1.270 local terms energy: -231.053748 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -62.680 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -680.957406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.957406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.957406 (E_RNA) where: Base-Base interactions energy: -485.340 where: short stacking energy: -194.727 Base-Backbone interact. energy: -0.495 local terms energy: -195.122331 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -673.950542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.950542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.950542 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -195.802 Base-Backbone interact. energy: -1.296 local terms energy: -233.688424 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -577.117631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117631 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -163.645 Base-Backbone interact. energy: 0.564 local terms energy: -197.781152 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -33.456 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: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -549.682306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682306 (E_RNA) where: Base-Base interactions energy: -344.274 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.796 local terms energy: -204.612910 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -502.675416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.675416 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -160.759 Base-Backbone interact. energy: -1.062 local terms energy: -166.034601 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -35.664 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -357.125879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.125879 (E_RNA) where: Base-Base interactions energy: -213.712 where: short stacking energy: -119.141 Base-Backbone interact. energy: 0.250 local terms energy: -143.664422 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -229.274890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.274890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.274890 (E_RNA) where: Base-Base interactions energy: -98.180 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.418 local terms energy: -130.677310 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -311.465645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.465645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.465645 (E_RNA) where: Base-Base interactions energy: -190.993 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.349 local terms energy: -120.123864 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -9.469 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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -831.483205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.483205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.483205 (E_RNA) where: Base-Base interactions energy: -578.151 where: short stacking energy: -256.056 Base-Backbone interact. energy: 4.034 local terms energy: -257.366211 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -712.641556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.641556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.641556 (E_RNA) where: Base-Base interactions energy: -478.413 where: short stacking energy: -207.807 Base-Backbone interact. energy: 0.982 local terms energy: -235.210915 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -62.660 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -681.790690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.790690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.790690 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -219.528 Base-Backbone interact. energy: -0.970 local terms energy: -227.693105 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -672.709307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.709307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.709307 (E_RNA) where: Base-Base interactions energy: -473.081 where: short stacking energy: -190.189 Base-Backbone interact. energy: -0.184 local terms energy: -199.443860 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -27.991 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: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -599.590449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.590449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590449 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -169.021 Base-Backbone interact. energy: -1.770 local terms energy: -209.683901 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -567.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151066 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -174.551 Base-Backbone interact. energy: 0.735 local terms energy: -178.377704 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -500.569690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.569690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569690 (E_RNA) where: Base-Base interactions energy: -315.940 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.491 local terms energy: -184.138870 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -35.019 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: 78 Temperature: 1.250000 Total energy: -382.897928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.897928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.897928 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.252 local terms energy: -154.618711 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -342.791446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.791446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.791446 (E_RNA) where: Base-Base interactions energy: -209.547 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.251 local terms energy: -132.993817 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -201.217835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.217835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.217835 (E_RNA) where: Base-Base interactions energy: -82.840 where: short stacking energy: -66.378 Base-Backbone interact. energy: 1.472 local terms energy: -119.849281 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -806.833150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.833150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.833150 (E_RNA) where: Base-Base interactions energy: -565.514 where: short stacking energy: -234.472 Base-Backbone interact. energy: 1.334 local terms energy: -242.653746 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -729.550281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.550281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.550281 (E_RNA) where: Base-Base interactions energy: -487.798 where: short stacking energy: -227.722 Base-Backbone interact. energy: -2.085 local terms energy: -239.667465 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -668.928111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.928111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.928111 (E_RNA) where: Base-Base interactions energy: -453.022 where: short stacking energy: -201.931 Base-Backbone interact. energy: -1.155 local terms energy: -214.750534 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -664.586758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.586758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.586758 (E_RNA) where: Base-Base interactions energy: -455.556 where: short stacking energy: -192.848 Base-Backbone interact. energy: 0.701 local terms energy: -209.731866 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -632.324437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.324437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.324437 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -197.878 Base-Backbone interact. energy: 0.268 local terms energy: -198.657655 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -563.795795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.795795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.795795 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -178.463 Base-Backbone interact. energy: 4.591 local terms energy: -184.829229 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -41.523 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -517.873141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.873141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873141 (E_RNA) where: Base-Base interactions energy: -326.937 where: short stacking energy: -163.769 Base-Backbone interact. energy: 0.718 local terms energy: -191.653888 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -41.543 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -323.475018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.475018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.475018 (E_RNA) where: Base-Base interactions energy: -164.492 where: short stacking energy: -92.323 Base-Backbone interact. energy: 1.254 local terms energy: -160.236434 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -11.025 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -338.432816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.432816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.432816 (E_RNA) where: Base-Base interactions energy: -182.614 where: short stacking energy: -100.081 Base-Backbone interact. energy: -1.140 local terms energy: -154.678880 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -215.405401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.405401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.405401 (E_RNA) where: Base-Base interactions energy: -88.425 where: short stacking energy: -78.732 Base-Backbone interact. energy: 1.096 local terms energy: -128.077157 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -815.681883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.681883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.681883 (E_RNA) where: Base-Base interactions energy: -563.521 where: short stacking energy: -248.908 Base-Backbone interact. energy: 0.885 local terms energy: -253.046192 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -715.959102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.959102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.959102 (E_RNA) where: Base-Base interactions energy: -488.136 where: short stacking energy: -233.056 Base-Backbone interact. energy: -0.480 local terms energy: -227.343316 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -674.190629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.190629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.190629 (E_RNA) where: Base-Base interactions energy: -463.123 where: short stacking energy: -203.604 Base-Backbone interact. energy: -1.530 local terms energy: -209.537404 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -666.996692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.996692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.996692 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -212.807 Base-Backbone interact. energy: -0.897 local terms energy: -225.186209 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -627.894691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.894691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.894691 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -199.408 Base-Backbone interact. energy: -1.214 local terms energy: -197.387174 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -532.085123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.085123 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.918 local terms energy: -162.759275 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -518.773195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.773195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.773195 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.109 local terms energy: -185.927440 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -336.133160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.133160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.133160 (E_RNA) where: Base-Base interactions energy: -192.761 where: short stacking energy: -101.924 Base-Backbone interact. energy: 2.712 local terms energy: -146.083712 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -350.861563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.861563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.861563 (E_RNA) where: Base-Base interactions energy: -207.290 where: short stacking energy: -109.447 Base-Backbone interact. energy: -1.179 local terms energy: -142.391860 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -202.645479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.645479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.645479 (E_RNA) where: Base-Base interactions energy: -110.385 where: short stacking energy: -79.175 Base-Backbone interact. energy: 1.426 local terms energy: -93.685848 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: 12.648 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -822.155920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.155920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.155920 (E_RNA) where: Base-Base interactions energy: -570.806 where: short stacking energy: -245.443 Base-Backbone interact. energy: -0.866 local terms energy: -250.483721 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -74.401 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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -724.543398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.543398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.543398 (E_RNA) where: Base-Base interactions energy: -495.066 where: short stacking energy: -225.921 Base-Backbone interact. energy: 1.092 local terms energy: -230.568762 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -62.578 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: 81 Temperature: 1.000000 Total energy: -673.874746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.874746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.874746 (E_RNA) where: Base-Base interactions energy: -466.592 where: short stacking energy: -182.100 Base-Backbone interact. energy: 0.591 local terms energy: -207.873121 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -666.642604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.642604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.642604 (E_RNA) where: Base-Base interactions energy: -448.757 where: short stacking energy: -188.312 Base-Backbone interact. energy: 0.028 local terms energy: -217.913682 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -631.841831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.841831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.841831 (E_RNA) where: Base-Base interactions energy: -419.570 where: short stacking energy: -177.862 Base-Backbone interact. energy: 0.291 local terms energy: -212.563611 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -536.724486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724486 (E_RNA) where: Base-Base interactions energy: -347.428 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.456 local terms energy: -188.840731 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -502.063892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.063892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063892 (E_RNA) where: Base-Base interactions energy: -318.050 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.921 local terms energy: -183.092723 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -43.319 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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -369.564847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.564847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.564847 (E_RNA) where: Base-Base interactions energy: -202.195 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.189 local terms energy: -167.181116 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -379.015765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.015765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.015765 (E_RNA) where: Base-Base interactions energy: -219.117 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.749 local terms energy: -159.149619 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -7.933 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -216.855744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.855744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.855744 (E_RNA) where: Base-Base interactions energy: -100.816 where: short stacking energy: -64.394 Base-Backbone interact. energy: 0.510 local terms energy: -116.548982 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: 8.434 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: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -806.736860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.736860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.736860 (E_RNA) where: Base-Base interactions energy: -550.802 where: short stacking energy: -239.149 Base-Backbone interact. energy: -2.165 local terms energy: -253.770209 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -35.091 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -741.207156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.207156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.207156 (E_RNA) where: Base-Base interactions energy: -501.650 where: short stacking energy: -229.558 Base-Backbone interact. energy: -1.050 local terms energy: -238.507571 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -688.835481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.835481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.835481 (E_RNA) where: Base-Base interactions energy: -477.114 where: short stacking energy: -203.772 Base-Backbone interact. energy: 1.893 local terms energy: -213.614269 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -57.545 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -679.505708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.505708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.505708 (E_RNA) where: Base-Base interactions energy: -473.922 where: short stacking energy: -180.920 Base-Backbone interact. energy: 2.819 local terms energy: -208.402280 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -48.392 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: 82 Temperature: 1.100000 Total energy: -633.996105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.996105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.996105 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -172.642 Base-Backbone interact. energy: -1.268 local terms energy: -203.053745 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -530.475466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.475466 (E_RNA) where: Base-Base interactions energy: -342.127 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.461 local terms energy: -187.887206 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -526.199245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.199245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.199245 (E_RNA) where: Base-Base interactions energy: -338.062 where: short stacking energy: -159.302 Base-Backbone interact. energy: -1.713 local terms energy: -186.424350 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -41.406 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -374.253336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.253336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.253336 (E_RNA) where: Base-Base interactions energy: -209.292 where: short stacking energy: -112.989 Base-Backbone interact. energy: 1.225 local terms energy: -166.186272 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -355.124016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.124016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.124016 (E_RNA) where: Base-Base interactions energy: -222.294 where: short stacking energy: -114.161 Base-Backbone interact. energy: 0.464 local terms energy: -133.294097 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -14.439 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: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -234.015988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.015988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.015988 (E_RNA) where: Base-Base interactions energy: -106.700 where: short stacking energy: -86.592 Base-Backbone interact. energy: 4.118 local terms energy: -131.434128 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -794.646771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.646771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.646771 (E_RNA) where: Base-Base interactions energy: -546.981 where: short stacking energy: -238.529 Base-Backbone interact. energy: 0.311 local terms energy: -247.977341 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -731.016588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.016588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.016588 (E_RNA) where: Base-Base interactions energy: -482.557 where: short stacking energy: -226.623 Base-Backbone interact. energy: 0.182 local terms energy: -248.641857 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -669.577875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.577875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.577875 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -221.729 Base-Backbone interact. energy: 0.036 local terms energy: -230.690906 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -659.980896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.980896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.980896 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -201.102 Base-Backbone interact. energy: -1.731 local terms energy: -215.021901 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -627.727196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.727196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727196 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.551 local terms energy: -201.026410 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -514.448042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.448042 (E_RNA) where: Base-Base interactions energy: -309.514 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.601 local terms energy: -204.333117 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -501.570093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.570093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.570093 (E_RNA) where: Base-Base interactions energy: -313.938 where: short stacking energy: -154.064 Base-Backbone interact. energy: 1.224 local terms energy: -188.855579 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -414.696235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.696235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.696235 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.481 local terms energy: -174.642769 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -19.521 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -351.554379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.554379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.554379 (E_RNA) where: Base-Base interactions energy: -196.619 where: short stacking energy: -102.279 Base-Backbone interact. energy: -0.851 local terms energy: -154.084510 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -230.264861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.264861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.264861 (E_RNA) where: Base-Base interactions energy: -113.964 where: short stacking energy: -71.860 Base-Backbone interact. energy: -0.849 local terms energy: -115.451943 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -814.425706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.425706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.425706 (E_RNA) where: Base-Base interactions energy: -570.063 where: short stacking energy: -248.770 Base-Backbone interact. energy: -0.717 local terms energy: -243.645195 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -741.120708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.120708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.120708 (E_RNA) where: Base-Base interactions energy: -488.457 where: short stacking energy: -219.833 Base-Backbone interact. energy: 0.269 local terms energy: -252.932845 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -713.600918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.600918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.600918 (E_RNA) where: Base-Base interactions energy: -484.855 where: short stacking energy: -216.540 Base-Backbone interact. energy: -0.227 local terms energy: -228.519385 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -654.228190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.228190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.228190 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -201.025 Base-Backbone interact. energy: -1.629 local terms energy: -219.800527 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -638.017308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.017308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.017308 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -179.093 Base-Backbone interact. energy: 1.098 local terms energy: -197.483354 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -501.385186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.385186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.385186 (E_RNA) where: Base-Base interactions energy: -322.501 where: short stacking energy: -161.230 Base-Backbone interact. energy: -1.919 local terms energy: -176.965504 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -555.840028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.840028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.840028 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -165.363 Base-Backbone interact. energy: -1.003 local terms energy: -199.338406 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -386.516052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.516052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.516052 (E_RNA) where: Base-Base interactions energy: -230.867 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.878 local terms energy: -154.770825 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -19.702 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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -351.695371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.695371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.695371 (E_RNA) where: Base-Base interactions energy: -193.271 where: short stacking energy: -112.891 Base-Backbone interact. energy: 0.185 local terms energy: -158.609206 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -225.153676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.153676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.153676 (E_RNA) where: Base-Base interactions energy: -84.387 where: short stacking energy: -53.941 Base-Backbone interact. energy: 3.016 local terms energy: -143.782517 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -804.614598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.614598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.614598 (E_RNA) where: Base-Base interactions energy: -558.308 where: short stacking energy: -248.243 Base-Backbone interact. energy: -2.300 local terms energy: -244.006424 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -37.250 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: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -731.690881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.690881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.690881 (E_RNA) where: Base-Base interactions energy: -493.341 where: short stacking energy: -226.520 Base-Backbone interact. energy: 0.883 local terms energy: -239.232350 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -66.383 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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -675.902734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.902734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.902734 (E_RNA) where: Base-Base interactions energy: -455.829 where: short stacking energy: -208.104 Base-Backbone interact. energy: -2.134 local terms energy: -217.939745 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -67.399 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -671.902257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.902257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.902257 (E_RNA) where: Base-Base interactions energy: -445.684 where: short stacking energy: -214.681 Base-Backbone interact. energy: -1.873 local terms energy: -224.344978 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -629.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.034422 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -178.597 Base-Backbone interact. energy: -1.802 local terms energy: -203.699238 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -602.457508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457508 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -176.101 Base-Backbone interact. energy: -0.162 local terms energy: -212.670428 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -50.283 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: 85 Temperature: 1.200000 Total energy: -493.585571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.585571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.585571 (E_RNA) where: Base-Base interactions energy: -318.283 where: short stacking energy: -149.098 Base-Backbone interact. energy: -2.223 local terms energy: -173.080035 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -341.239388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.239388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.239388 (E_RNA) where: Base-Base interactions energy: -183.296 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.346 local terms energy: -157.597590 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -12.632 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -356.954458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.954458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.954458 (E_RNA) where: Base-Base interactions energy: -210.455 where: short stacking energy: -107.288 Base-Backbone interact. energy: 1.883 local terms energy: -148.382909 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -197.233434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.233434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.233434 (E_RNA) where: Base-Base interactions energy: -73.371 where: short stacking energy: -66.181 Base-Backbone interact. energy: -0.612 local terms energy: -123.250811 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: 7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -802.598037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.598037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.598037 (E_RNA) where: Base-Base interactions energy: -551.078 where: short stacking energy: -234.836 Base-Backbone interact. energy: -1.470 local terms energy: -250.050064 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -72.138 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -740.041870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.041870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.041870 (E_RNA) where: Base-Base interactions energy: -500.306 where: short stacking energy: -230.694 Base-Backbone interact. energy: -1.695 local terms energy: -238.040504 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -64.283 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -679.001106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.001106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.001106 (E_RNA) where: Base-Base interactions energy: -464.542 where: short stacking energy: -200.144 Base-Backbone interact. energy: -1.441 local terms energy: -213.017957 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -666.274980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.274980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.274980 (E_RNA) where: Base-Base interactions energy: -452.594 where: short stacking energy: -211.468 Base-Backbone interact. energy: -1.212 local terms energy: -212.468645 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -662.921110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.921110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.921110 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -202.812 Base-Backbone interact. energy: -0.125 local terms energy: -229.386825 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -56.849 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -620.581746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.581746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.581746 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.425 local terms energy: -206.887721 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -50.248 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: 86 Temperature: 1.200000 Total energy: -489.638809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.638809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.638809 (E_RNA) where: Base-Base interactions energy: -318.783 where: short stacking energy: -141.634 Base-Backbone interact. energy: -1.722 local terms energy: -169.133779 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -361.505837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.505837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.505837 (E_RNA) where: Base-Base interactions energy: -211.081 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.627 local terms energy: -149.797843 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -328.445863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.445863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.445863 (E_RNA) where: Base-Base interactions energy: -190.035 where: short stacking energy: -108.330 Base-Backbone interact. energy: 0.770 local terms energy: -139.180473 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -14.867 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -220.595023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.595023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.595023 (E_RNA) where: Base-Base interactions energy: -94.095 where: short stacking energy: -65.451 Base-Backbone interact. energy: -1.063 local terms energy: -125.436397 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -806.859613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.859613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.859613 (E_RNA) where: Base-Base interactions energy: -550.727 where: short stacking energy: -234.802 Base-Backbone interact. energy: -0.976 local terms energy: -255.156763 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -71.048 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -744.285405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.285405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.285405 (E_RNA) where: Base-Base interactions energy: -513.959 where: short stacking energy: -235.519 Base-Backbone interact. energy: -0.607 local terms energy: -229.719695 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -27.194 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: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -695.689387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.689387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.689387 (E_RNA) where: Base-Base interactions energy: -472.566 where: short stacking energy: -213.694 Base-Backbone interact. energy: -2.026 local terms energy: -221.097190 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -655.408022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.408022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.408022 (E_RNA) where: Base-Base interactions energy: -450.020 where: short stacking energy: -201.978 Base-Backbone interact. energy: -0.953 local terms energy: -204.434874 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -660.659828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.659828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.659828 (E_RNA) where: Base-Base interactions energy: -453.590 where: short stacking energy: -217.331 Base-Backbone interact. energy: -0.093 local terms energy: -206.977431 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -596.488171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488171 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -185.714 Base-Backbone interact. energy: -0.625 local terms energy: -206.382515 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -46.997 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -510.414797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.414797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414797 (E_RNA) where: Base-Base interactions energy: -335.861 where: short stacking energy: -142.114 Base-Backbone interact. energy: 1.354 local terms energy: -175.907452 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -369.254232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.254232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.254232 (E_RNA) where: Base-Base interactions energy: -204.022 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.579 local terms energy: -164.653075 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -339.324914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.324914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.324914 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.708 local terms energy: -143.990881 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -216.345165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.345165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.345165 (E_RNA) where: Base-Base interactions energy: -85.407 where: short stacking energy: -72.031 Base-Backbone interact. energy: -0.343 local terms energy: -130.594883 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -794.080343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.080343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.080343 (E_RNA) where: Base-Base interactions energy: -543.042 where: short stacking energy: -240.747 Base-Backbone interact. energy: 0.333 local terms energy: -251.371468 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -75.728 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -729.188537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.188537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.188537 (E_RNA) where: Base-Base interactions energy: -493.821 where: short stacking energy: -218.486 Base-Backbone interact. energy: -1.424 local terms energy: -233.943015 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -66.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -686.049313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.049313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.049313 (E_RNA) where: Base-Base interactions energy: -467.643 where: short stacking energy: -221.770 Base-Backbone interact. energy: -1.596 local terms energy: -216.809651 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -61.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -684.575084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.575084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.575084 (E_RNA) where: Base-Base interactions energy: -460.870 where: short stacking energy: -218.116 Base-Backbone interact. energy: -0.552 local terms energy: -223.152708 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -55.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -682.148845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.148845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.148845 (E_RNA) where: Base-Base interactions energy: -459.151 where: short stacking energy: -221.431 Base-Backbone interact. energy: -0.231 local terms energy: -222.766987 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -605.463622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.463622 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.952 local terms energy: -209.741390 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -492.489915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.489915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.489915 (E_RNA) where: Base-Base interactions energy: -306.173 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.235 local terms energy: -186.081642 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -27.800 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -380.936476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.936476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.936476 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -114.967 Base-Backbone interact. energy: -0.291 local terms energy: -151.071444 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -318.465266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.465266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.465266 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -113.091 Base-Backbone interact. energy: 0.917 local terms energy: -123.968290 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -12.074 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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -244.000616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.000616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.000616 (E_RNA) where: Base-Base interactions energy: -130.661 where: short stacking energy: -79.212 Base-Backbone interact. energy: 0.441 local terms energy: -113.781188 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -1.933 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -807.896150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.896150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.896150 (E_RNA) where: Base-Base interactions energy: -560.450 where: short stacking energy: -237.246 Base-Backbone interact. energy: -1.009 local terms energy: -246.437924 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -741.919235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.919235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.919235 (E_RNA) where: Base-Base interactions energy: -496.735 where: short stacking energy: -221.824 Base-Backbone interact. energy: -1.572 local terms energy: -243.612411 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -674.372509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.372509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.372509 (E_RNA) where: Base-Base interactions energy: -459.252 where: short stacking energy: -203.623 Base-Backbone interact. energy: -0.952 local terms energy: -214.168211 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -680.787644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.787644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.787644 (E_RNA) where: Base-Base interactions energy: -463.531 where: short stacking energy: -206.393 Base-Backbone interact. energy: -2.464 local terms energy: -214.792133 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -60.171 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -656.480139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.480139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.480139 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -204.726 Base-Backbone interact. energy: -1.004 local terms energy: -214.847671 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -591.434904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.434904 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.533 local terms energy: -189.439719 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -478.991251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.991251 (E_RNA) where: Base-Base interactions energy: -313.188 where: short stacking energy: -142.556 Base-Backbone interact. energy: 1.654 local terms energy: -167.457235 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -25.626 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -391.035059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.035059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.035059 (E_RNA) where: Base-Base interactions energy: -236.366 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.440 local terms energy: -154.228987 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -26.350 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -330.803708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.803708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.803708 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -108.939 Base-Backbone interact. energy: 3.507 local terms energy: -136.912718 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -3.638 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -199.647907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.647907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.647907 (E_RNA) where: Base-Base interactions energy: -76.108 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.813 local terms energy: -122.726723 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: 3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -788.946599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.946599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.946599 (E_RNA) where: Base-Base interactions energy: -557.718 where: short stacking energy: -238.213 Base-Backbone interact. energy: 0.421 local terms energy: -231.648772 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -68.339 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -740.359174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.359174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.359174 (E_RNA) where: Base-Base interactions energy: -504.786 where: short stacking energy: -219.428 Base-Backbone interact. energy: 0.891 local terms energy: -236.464251 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -688.258051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.258051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.258051 (E_RNA) where: Base-Base interactions energy: -461.785 where: short stacking energy: -201.560 Base-Backbone interact. energy: -1.173 local terms energy: -225.300161 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -61.545 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -629.133184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.133184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.133184 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -191.477 Base-Backbone interact. energy: -2.786 local terms energy: -208.546250 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -56.237 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -622.027775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.027775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.027775 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -179.655 Base-Backbone interact. energy: 1.777 local terms energy: -195.974168 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -45.419 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -623.334111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.334111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.334111 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -182.691 Base-Backbone interact. energy: -3.016 local terms energy: -206.729498 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -476.464368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.464368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.464368 (E_RNA) where: Base-Base interactions energy: -315.393 where: short stacking energy: -126.748 Base-Backbone interact. energy: -1.851 local terms energy: -159.220535 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -25.674 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -362.893402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.893402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.893402 (E_RNA) where: Base-Base interactions energy: -204.507 where: short stacking energy: -118.649 Base-Backbone interact. energy: -0.299 local terms energy: -158.086972 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -22.651 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -355.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.001758 (E_RNA) where: Base-Base interactions energy: -210.689 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.475 local terms energy: -143.838649 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -206.858219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.858219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.858219 (E_RNA) where: Base-Base interactions energy: -82.380 where: short stacking energy: -59.290 Base-Backbone interact. energy: -0.345 local terms energy: -124.133455 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -798.282742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.282742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.282742 (E_RNA) where: Base-Base interactions energy: -544.716 where: short stacking energy: -236.690 Base-Backbone interact. energy: -1.732 local terms energy: -251.834611 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -67.708 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -752.507769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.507769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.507769 (E_RNA) where: Base-Base interactions energy: -507.812 where: short stacking energy: -234.048 Base-Backbone interact. energy: -1.352 local terms energy: -243.343024 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -67.863 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -706.098797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.098797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.098797 (E_RNA) where: Base-Base interactions energy: -492.922 where: short stacking energy: -228.200 Base-Backbone interact. energy: -0.154 local terms energy: -213.023281 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -58.534 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -634.242612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.242612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.242612 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -192.891 Base-Backbone interact. energy: -2.155 local terms energy: -216.199031 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -639.264210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.264210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.264210 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -183.544 Base-Backbone interact. energy: -0.411 local terms energy: -219.700921 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -620.468578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.468578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.468578 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -200.114 Base-Backbone interact. energy: -0.168 local terms energy: -179.867757 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -55.981 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -517.609006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.609006 (E_RNA) where: Base-Base interactions energy: -322.824 where: short stacking energy: -163.268 Base-Backbone interact. energy: -1.964 local terms energy: -192.820991 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -44.760 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -382.994473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.994473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.994473 (E_RNA) where: Base-Base interactions energy: -218.132 where: short stacking energy: -108.427 Base-Backbone interact. energy: -1.191 local terms energy: -163.671297 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -15.360 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -364.100370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.100370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.100370 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -100.902 Base-Backbone interact. energy: -0.312 local terms energy: -177.697170 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -211.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.824893 (E_RNA) where: Base-Base interactions energy: -95.173 where: short stacking energy: -59.016 Base-Backbone interact. energy: -1.611 local terms energy: -115.041202 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -790.876327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.876327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.876327 (E_RNA) where: Base-Base interactions energy: -549.315 where: short stacking energy: -246.055 Base-Backbone interact. energy: -0.268 local terms energy: -241.292702 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -736.180327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.180327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.180327 (E_RNA) where: Base-Base interactions energy: -498.023 where: short stacking energy: -235.601 Base-Backbone interact. energy: 0.537 local terms energy: -238.694813 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -708.269384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.269384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.269384 (E_RNA) where: Base-Base interactions energy: -482.042 where: short stacking energy: -211.525 Base-Backbone interact. energy: -0.564 local terms energy: -225.663352 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -689.759213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.759213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.759213 (E_RNA) where: Base-Base interactions energy: -484.541 where: short stacking energy: -210.735 Base-Backbone interact. energy: 2.942 local terms energy: -208.159962 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -53.245 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -635.395081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.395081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.395081 (E_RNA) where: Base-Base interactions energy: -421.596 where: short stacking energy: -196.475 Base-Backbone interact. energy: -0.324 local terms energy: -213.475544 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -590.030757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030757 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.416 local terms energy: -186.707198 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -510.078432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.078432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078432 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -141.826 Base-Backbone interact. energy: 0.554 local terms energy: -189.036328 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -23.845 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -375.314155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.314155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.314155 (E_RNA) where: Base-Base interactions energy: -218.939 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.644 local terms energy: -155.731732 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -331.344357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.344357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.344357 (E_RNA) where: Base-Base interactions energy: -179.043 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.317 local terms energy: -151.984369 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -192.448468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.448468 (E_RNA) where: Base-Base interactions energy: -62.865 where: short stacking energy: -62.588 Base-Backbone interact. energy: 0.004 local terms energy: -129.587424 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: 4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -787.103952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.103952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.103952 (E_RNA) where: Base-Base interactions energy: -537.702 where: short stacking energy: -219.682 Base-Backbone interact. energy: -1.376 local terms energy: -248.025692 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -724.360358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.360358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.360358 (E_RNA) where: Base-Base interactions energy: -485.933 where: short stacking energy: -227.004 Base-Backbone interact. energy: -1.605 local terms energy: -236.821998 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -65.185 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -692.962221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.962221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.962221 (E_RNA) where: Base-Base interactions energy: -475.795 where: short stacking energy: -193.553 Base-Backbone interact. energy: -0.258 local terms energy: -216.909215 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -52.545 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -650.536497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.536497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.536497 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.941 local terms energy: -217.602031 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -48.975 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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -615.203252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.203252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.203252 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.831 local terms energy: -203.263677 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -608.860104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860104 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -178.313 Base-Backbone interact. energy: -0.217 local terms energy: -194.848435 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -517.738348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.738348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.738348 (E_RNA) where: Base-Base interactions energy: -330.774 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.528 local terms energy: -186.436159 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -372.804812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.804812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.804812 (E_RNA) where: Base-Base interactions energy: -216.123 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.920 local terms energy: -155.762029 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -338.483866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.483866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.483866 (E_RNA) where: Base-Base interactions energy: -198.345 where: short stacking energy: -98.630 Base-Backbone interact. energy: 1.031 local terms energy: -141.169821 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -229.271599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.271599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.271599 (E_RNA) where: Base-Base interactions energy: -101.576 where: short stacking energy: -85.695 Base-Backbone interact. energy: -0.692 local terms energy: -127.003178 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -12.681 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -802.254278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.254278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.254278 (E_RNA) where: Base-Base interactions energy: -576.910 where: short stacking energy: -247.774 Base-Backbone interact. energy: -0.181 local terms energy: -225.164028 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -70.524 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -742.975135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.975135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.975135 (E_RNA) where: Base-Base interactions energy: -497.546 where: short stacking energy: -235.217 Base-Backbone interact. energy: -1.359 local terms energy: -244.069997 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -67.593 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -707.996850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.996850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.996850 (E_RNA) where: Base-Base interactions energy: -479.796 where: short stacking energy: -212.304 Base-Backbone interact. energy: -0.303 local terms energy: -227.898238 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -655.851251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.851251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.851251 (E_RNA) where: Base-Base interactions energy: -454.073 where: short stacking energy: -200.236 Base-Backbone interact. energy: -0.699 local terms energy: -201.079257 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -44.132 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -629.953805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.953805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.953805 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -180.158 Base-Backbone interact. energy: 0.600 local terms energy: -192.971928 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -603.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.935858 (E_RNA) where: Base-Base interactions energy: -404.470 where: short stacking energy: -177.336 Base-Backbone interact. energy: -1.958 local terms energy: -197.507645 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -489.297942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.297942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.297942 (E_RNA) where: Base-Base interactions energy: -317.079 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.472 local terms energy: -171.747084 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -20.190 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -391.933547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.933547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.933547 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.833 local terms energy: -161.923694 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -337.282843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.282843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.282843 (E_RNA) where: Base-Base interactions energy: -190.068 where: short stacking energy: -112.437 Base-Backbone interact. energy: -0.872 local terms energy: -146.342783 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -18.902 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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -202.623973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.623973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.623973 (E_RNA) where: Base-Base interactions energy: -75.816 where: short stacking energy: -55.268 Base-Backbone interact. energy: -0.606 local terms energy: -126.201583 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: 2.690 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -791.999201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.999201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.999201 (E_RNA) where: Base-Base interactions energy: -565.046 where: short stacking energy: -238.595 Base-Backbone interact. energy: 1.248 local terms energy: -228.201763 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -67.638 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -727.347588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.347588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.347588 (E_RNA) where: Base-Base interactions energy: -493.978 where: short stacking energy: -232.504 Base-Backbone interact. energy: -0.847 local terms energy: -232.522817 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -711.574930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.574930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.574930 (E_RNA) where: Base-Base interactions energy: -485.385 where: short stacking energy: -232.083 Base-Backbone interact. energy: 0.070 local terms energy: -226.260449 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -61.403 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -655.499960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.499960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.499960 (E_RNA) where: Base-Base interactions energy: -450.212 where: short stacking energy: -189.071 Base-Backbone interact. energy: -1.295 local terms energy: -203.992359 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -46.443 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -615.479897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.479897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.479897 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.766 local terms energy: -201.166081 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -30.041 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -610.443504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.443504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.443504 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -178.947 Base-Backbone interact. energy: 0.257 local terms energy: -203.034369 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -509.541020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.541020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.541020 (E_RNA) where: Base-Base interactions energy: -356.285 where: short stacking energy: -154.766 Base-Backbone interact. energy: -1.667 local terms energy: -151.588385 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -23.786 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -365.669103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.669103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.669103 (E_RNA) where: Base-Base interactions energy: -211.177 where: short stacking energy: -123.552 Base-Backbone interact. energy: -1.532 local terms energy: -152.960499 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -16.568 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -343.298410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.298410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.298410 (E_RNA) where: Base-Base interactions energy: -188.365 where: short stacking energy: -105.747 Base-Backbone interact. energy: 0.602 local terms energy: -155.535500 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -22.277 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -207.934568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.934568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.934568 (E_RNA) where: Base-Base interactions energy: -78.236 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.865 local terms energy: -128.833280 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -4.372 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -798.222213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.222213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.222213 (E_RNA) where: Base-Base interactions energy: -561.637 where: short stacking energy: -228.393 Base-Backbone interact. energy: -0.986 local terms energy: -235.599104 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -69.148 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -745.818300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.818300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.818300 (E_RNA) where: Base-Base interactions energy: -508.608 where: short stacking energy: -231.378 Base-Backbone interact. energy: -0.362 local terms energy: -236.848927 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -34.550 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -720.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.228639 (E_RNA) where: Base-Base interactions energy: -480.142 where: short stacking energy: -226.715 Base-Backbone interact. energy: -0.598 local terms energy: -239.489333 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -659.812716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.812716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.812716 (E_RNA) where: Base-Base interactions energy: -457.267 where: short stacking energy: -191.281 Base-Backbone interact. energy: -1.463 local terms energy: -201.082713 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.637 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -632.457223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.457223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.457223 (E_RNA) where: Base-Base interactions energy: -429.755 where: short stacking energy: -194.406 Base-Backbone interact. energy: -1.314 local terms energy: -201.388055 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -601.586140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586140 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -171.796 Base-Backbone interact. energy: -1.477 local terms energy: -203.343360 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -511.171181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171181 (E_RNA) where: Base-Base interactions energy: -346.307 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.657 local terms energy: -164.207344 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -26.581 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -365.368840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.368840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.368840 (E_RNA) where: Base-Base interactions energy: -207.677 where: short stacking energy: -124.800 Base-Backbone interact. energy: -0.317 local terms energy: -157.374352 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -354.460767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.460767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.460767 (E_RNA) where: Base-Base interactions energy: -192.237 where: short stacking energy: -106.892 Base-Backbone interact. energy: 1.197 local terms energy: -163.420874 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -196.846616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.846616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.846616 (E_RNA) where: Base-Base interactions energy: -55.663 where: short stacking energy: -54.934 Base-Backbone interact. energy: -0.486 local terms energy: -140.697772 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -810.032185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.032185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.032185 (E_RNA) where: Base-Base interactions energy: -556.100 where: short stacking energy: -224.305 Base-Backbone interact. energy: -0.261 local terms energy: -253.671429 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -733.677560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.677560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.677560 (E_RNA) where: Base-Base interactions energy: -496.492 where: short stacking energy: -221.026 Base-Backbone interact. energy: -0.786 local terms energy: -236.398853 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -62.794 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -708.342759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.342759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.342759 (E_RNA) where: Base-Base interactions energy: -473.659 where: short stacking energy: -210.622 Base-Backbone interact. energy: -0.939 local terms energy: -233.744542 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -60.839 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -686.841885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.841885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.841885 (E_RNA) where: Base-Base interactions energy: -470.701 where: short stacking energy: -207.870 Base-Backbone interact. energy: -0.237 local terms energy: -215.903235 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -618.099687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.099687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.099687 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -176.105 Base-Backbone interact. energy: -1.578 local terms energy: -182.618798 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -521.284325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.284325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.284325 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -159.104 Base-Backbone interact. energy: 0.819 local terms energy: -194.726586 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -41.917 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -524.711666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.711666 (E_RNA) where: Base-Base interactions energy: -343.461 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.026 local terms energy: -181.224350 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -30.737 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -347.494970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.494970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.494970 (E_RNA) where: Base-Base interactions energy: -178.934 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.378 local terms energy: -168.183687 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -20.647 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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -342.704938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.704938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.704938 (E_RNA) where: Base-Base interactions energy: -185.584 where: short stacking energy: -88.877 Base-Backbone interact. energy: -1.480 local terms energy: -155.640800 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -6.766 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: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -200.669722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.669722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.669722 (E_RNA) where: Base-Base interactions energy: -77.795 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.342 local terms energy: -122.532669 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -797.583046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.583046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.583046 (E_RNA) where: Base-Base interactions energy: -556.273 where: short stacking energy: -228.055 Base-Backbone interact. energy: -1.589 local terms energy: -239.720618 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -62.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -730.727584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.727584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.727584 (E_RNA) where: Base-Base interactions energy: -496.887 where: short stacking energy: -227.381 Base-Backbone interact. energy: -0.549 local terms energy: -233.291896 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -704.551505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.551505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.551505 (E_RNA) where: Base-Base interactions energy: -480.595 where: short stacking energy: -216.970 Base-Backbone interact. energy: -0.117 local terms energy: -223.839201 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -661.710503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.710503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.710503 (E_RNA) where: Base-Base interactions energy: -449.541 where: short stacking energy: -190.170 Base-Backbone interact. energy: -0.227 local terms energy: -211.941737 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -596.696124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696124 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -182.131 Base-Backbone interact. energy: -1.309 local terms energy: -191.064977 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -528.148032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.148032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.148032 (E_RNA) where: Base-Base interactions energy: -347.096 where: short stacking energy: -153.083 Base-Backbone interact. energy: -1.139 local terms energy: -179.913634 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -40.476 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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -483.083546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.083546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.083546 (E_RNA) where: Base-Base interactions energy: -318.399 where: short stacking energy: -138.225 Base-Backbone interact. energy: -1.690 local terms energy: -162.993760 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -327.543957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543957 (E_RNA) where: Base-Base interactions energy: -181.434 where: short stacking energy: -103.940 Base-Backbone interact. energy: -0.235 local terms energy: -145.875361 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -328.252188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.252188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.252188 (E_RNA) where: Base-Base interactions energy: -187.171 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.778 local terms energy: -140.303223 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -16.592 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -194.600226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.600226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.600226 (E_RNA) where: Base-Base interactions energy: -81.849 where: short stacking energy: -76.588 Base-Backbone interact. energy: 2.477 local terms energy: -115.228669 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -5.848 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -799.069731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.069731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.069731 (E_RNA) where: Base-Base interactions energy: -558.680 where: short stacking energy: -238.696 Base-Backbone interact. energy: -2.515 local terms energy: -237.874929 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -737.356891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.356891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.356891 (E_RNA) where: Base-Base interactions energy: -503.522 where: short stacking energy: -226.285 Base-Backbone interact. energy: -1.216 local terms energy: -232.619525 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -65.026 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: 99 Temperature: 1.000000 Total energy: -690.506341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.506341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.506341 (E_RNA) where: Base-Base interactions energy: -476.043 where: short stacking energy: -208.639 Base-Backbone interact. energy: 1.213 local terms energy: -215.675948 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -649.885711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.885711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.885711 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -199.453 Base-Backbone interact. energy: -2.250 local terms energy: -204.306800 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -54.141 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -605.884015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.884015 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.461 local terms energy: -201.520036 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.710 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -535.055763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.055763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.055763 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.053 local terms energy: -184.253885 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -35.507 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -488.100319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.100319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.100319 (E_RNA) where: Base-Base interactions energy: -327.410 where: short stacking energy: -147.409 Base-Backbone interact. energy: -2.607 local terms energy: -158.083552 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -362.762890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.762890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.762890 (E_RNA) where: Base-Base interactions energy: -181.353 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.366 local terms energy: -181.043863 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -323.244131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.244131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.244131 (E_RNA) where: Base-Base interactions energy: -179.391 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.109 local terms energy: -143.744895 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -249.405921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.405921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.405921 (E_RNA) where: Base-Base interactions energy: -127.922 where: short stacking energy: -66.181 Base-Backbone interact. energy: -1.007 local terms energy: -120.476565 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -807.647095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.647095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.647095 (E_RNA) where: Base-Base interactions energy: -561.376 where: short stacking energy: -247.999 Base-Backbone interact. energy: -0.201 local terms energy: -246.070055 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -729.606063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.606063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.606063 (E_RNA) where: Base-Base interactions energy: -507.162 where: short stacking energy: -231.115 Base-Backbone interact. energy: 1.439 local terms energy: -223.883360 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -62.140 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: 100 Temperature: 1.000000 Total energy: -671.711369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.711369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.711369 (E_RNA) where: Base-Base interactions energy: -455.034 where: short stacking energy: -198.024 Base-Backbone interact. energy: -0.240 local terms energy: -216.437478 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -666.892707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.892707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.892707 (E_RNA) where: Base-Base interactions energy: -460.819 where: short stacking energy: -199.835 Base-Backbone interact. energy: -0.270 local terms energy: -205.803776 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -43.429 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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -605.794700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.794700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.794700 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -179.837 Base-Backbone interact. energy: 0.395 local terms energy: -202.119189 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -564.217310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.217310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217310 (E_RNA) where: Base-Base interactions energy: -363.743 where: short stacking energy: -177.128 Base-Backbone interact. energy: 3.282 local terms energy: -203.756104 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -508.988367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988367 (E_RNA) where: Base-Base interactions energy: -331.619 where: short stacking energy: -147.366 Base-Backbone interact. energy: -1.354 local terms energy: -176.015042 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -402.636180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.636180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.636180 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -106.323 Base-Backbone interact. energy: -0.215 local terms energy: -160.377730 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -324.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.251312 (E_RNA) where: Base-Base interactions energy: -183.848 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.893 local terms energy: -139.510395 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -11.199 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -254.903471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.903471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.903471 (E_RNA) where: Base-Base interactions energy: -113.356 where: short stacking energy: -75.825 Base-Backbone interact. energy: 1.054 local terms energy: -142.602120 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -809.046017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.046017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.046017 (E_RNA) where: Base-Base interactions energy: -558.200 where: short stacking energy: -251.247 Base-Backbone interact. energy: -1.504 local terms energy: -249.342159 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -78.082 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -754.931321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.931321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.931321 (E_RNA) where: Base-Base interactions energy: -520.661 where: short stacking energy: -235.413 Base-Backbone interact. energy: -0.662 local terms energy: -233.608621 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -66.667 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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -718.116140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.116140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.116140 (E_RNA) where: Base-Base interactions energy: -492.170 where: short stacking energy: -209.326 Base-Backbone interact. energy: -1.155 local terms energy: -224.791099 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -649.258125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.258125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.258125 (E_RNA) where: Base-Base interactions energy: -445.148 where: short stacking energy: -179.426 Base-Backbone interact. energy: -1.146 local terms energy: -202.963732 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -44.537 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -615.857345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.857345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.857345 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -180.867 Base-Backbone interact. energy: -0.905 local terms energy: -217.228607 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -52.008 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: 101 Temperature: 1.150000 Total energy: -518.142983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.142983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.142983 (E_RNA) where: Base-Base interactions energy: -345.146 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.827 local terms energy: -172.169751 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -510.265851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.265851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.265851 (E_RNA) where: Base-Base interactions energy: -349.961 where: short stacking energy: -155.531 Base-Backbone interact. energy: -1.048 local terms energy: -159.256177 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -427.746122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.746122 (E_RNA) where: Base-Base interactions energy: -267.608 where: short stacking energy: -139.027 Base-Backbone interact. energy: -1.218 local terms energy: -158.919996 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -393.114328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.114328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.114328 (E_RNA) where: Base-Base interactions energy: -232.876 where: short stacking energy: -117.917 Base-Backbone interact. energy: -1.208 local terms energy: -159.030115 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -220.934341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.934341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.934341 (E_RNA) where: Base-Base interactions energy: -85.335 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.306 local terms energy: -135.293069 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -801.081317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.081317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.081317 (E_RNA) where: Base-Base interactions energy: -558.977 where: short stacking energy: -235.891 Base-Backbone interact. energy: -0.565 local terms energy: -241.539135 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -73.740 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -741.884029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.884029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.884029 (E_RNA) where: Base-Base interactions energy: -515.043 where: short stacking energy: -231.037 Base-Backbone interact. energy: -0.856 local terms energy: -225.984919 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -756.391280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.391280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.391280 (E_RNA) where: Base-Base interactions energy: -527.371 where: short stacking energy: -226.041 Base-Backbone interact. energy: 0.141 local terms energy: -229.161680 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -60.349 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -645.397999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.397999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.397999 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -206.445 Base-Backbone interact. energy: -0.793 local terms energy: -201.602810 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -621.619163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.619163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.619163 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -189.452 Base-Backbone interact. energy: -0.577 local terms energy: -200.768898 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -46.934 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -538.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.246289 (E_RNA) where: Base-Base interactions energy: -356.674 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.562 local terms energy: -181.010188 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -25.473 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -529.836233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836233 (E_RNA) where: Base-Base interactions energy: -348.758 where: short stacking energy: -146.793 Base-Backbone interact. energy: -1.118 local terms energy: -179.961058 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -437.462671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.462671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.462671 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.522 local terms energy: -177.802647 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -28.077 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -369.858792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.858792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.858792 (E_RNA) where: Base-Base interactions energy: -211.543 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.346 local terms energy: -157.969869 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -203.387752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.387752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.387752 (E_RNA) where: Base-Base interactions energy: -81.963 where: short stacking energy: -63.600 Base-Backbone interact. energy: 2.196 local terms energy: -123.620759 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -808.046503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.046503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.046503 (E_RNA) where: Base-Base interactions energy: -554.902 where: short stacking energy: -251.886 Base-Backbone interact. energy: -0.714 local terms energy: -252.430581 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -32.624 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -785.750277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.750277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.750277 (E_RNA) where: Base-Base interactions energy: -547.021 where: short stacking energy: -247.670 Base-Backbone interact. energy: -0.319 local terms energy: -238.409783 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -65.398 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -731.481527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.481527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.481527 (E_RNA) where: Base-Base interactions energy: -500.201 where: short stacking energy: -217.225 Base-Backbone interact. energy: -1.235 local terms energy: -230.046151 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -633.291701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.291701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.291701 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -187.382 Base-Backbone interact. energy: -0.405 local terms energy: -217.173345 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -622.466069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.466069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.466069 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -191.790 Base-Backbone interact. energy: 0.307 local terms energy: -203.307286 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -44.328 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -536.764902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764902 (E_RNA) where: Base-Base interactions energy: -359.544 where: short stacking energy: -150.617 Base-Backbone interact. energy: -1.042 local terms energy: -176.178323 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -502.820701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.820701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820701 (E_RNA) where: Base-Base interactions energy: -321.601 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.785 local terms energy: -180.435112 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -29.693 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -335.317785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.317785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.317785 (E_RNA) where: Base-Base interactions energy: -196.733 where: short stacking energy: -108.667 Base-Backbone interact. energy: 0.522 local terms energy: -139.106490 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -394.967532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.967532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.967532 (E_RNA) where: Base-Base interactions energy: -247.775 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.559 local terms energy: -146.633857 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -15.906 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -224.131924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.131924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.131924 (E_RNA) where: Base-Base interactions energy: -78.319 where: short stacking energy: -68.108 Base-Backbone interact. energy: 2.361 local terms energy: -148.174176 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -797.854909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.854909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.854909 (E_RNA) where: Base-Base interactions energy: -546.222 where: short stacking energy: -243.243 Base-Backbone interact. energy: -0.920 local terms energy: -250.712841 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -790.814159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.814159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.814159 (E_RNA) where: Base-Base interactions energy: -547.032 where: short stacking energy: -239.001 Base-Backbone interact. energy: -1.247 local terms energy: -242.535021 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -29.802 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -723.518259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.518259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.518259 (E_RNA) where: Base-Base interactions energy: -490.938 where: short stacking energy: -224.202 Base-Backbone interact. energy: 1.728 local terms energy: -234.308523 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -644.096707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.096707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.096707 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -175.505 Base-Backbone interact. energy: -0.987 local terms energy: -221.814486 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -585.902854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.902854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902854 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -168.524 Base-Backbone interact. energy: -1.404 local terms energy: -185.211667 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -44.821 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -504.027097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.027097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.027097 (E_RNA) where: Base-Base interactions energy: -337.684 where: short stacking energy: -158.121 Base-Backbone interact. energy: -1.663 local terms energy: -164.679990 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -491.297543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.297543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.297543 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -137.069 Base-Backbone interact. energy: 0.508 local terms energy: -170.841975 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -33.454 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -336.014062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.014062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.014062 (E_RNA) where: Base-Base interactions energy: -181.387 where: short stacking energy: -93.945 Base-Backbone interact. energy: -0.164 local terms energy: -154.462529 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -14.579 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -416.957478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.957478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.957478 (E_RNA) where: Base-Base interactions energy: -264.475 where: short stacking energy: -119.735 Base-Backbone interact. energy: 0.801 local terms energy: -153.283606 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -216.401409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.401409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.401409 (E_RNA) where: Base-Base interactions energy: -98.767 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.804 local terms energy: -116.830548 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -806.168364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.168364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.168364 (E_RNA) where: Base-Base interactions energy: -559.362 where: short stacking energy: -238.855 Base-Backbone interact. energy: -0.632 local terms energy: -246.174997 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -67.425 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -794.538471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.538471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.538471 (E_RNA) where: Base-Base interactions energy: -549.663 where: short stacking energy: -243.681 Base-Backbone interact. energy: -1.043 local terms energy: -243.832612 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -713.011587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.011587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.011587 (E_RNA) where: Base-Base interactions energy: -487.092 where: short stacking energy: -225.206 Base-Backbone interact. energy: -2.276 local terms energy: -223.643844 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -58.777 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -637.127057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.127057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.127057 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -181.819 Base-Backbone interact. energy: -2.272 local terms energy: -203.241748 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -601.430758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430758 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -186.226 Base-Backbone interact. energy: 2.868 local terms energy: -195.348753 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -547.258103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258103 (E_RNA) where: Base-Base interactions energy: -335.593 where: short stacking energy: -155.340 Base-Backbone interact. energy: 2.022 local terms energy: -213.687710 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -46.674 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -496.711188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.711188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.711188 (E_RNA) where: Base-Base interactions energy: -332.735 where: short stacking energy: -148.690 Base-Backbone interact. energy: 4.736 local terms energy: -168.712749 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -454.130857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.130857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.130857 (E_RNA) where: Base-Base interactions energy: -273.931 where: short stacking energy: -129.565 Base-Backbone interact. energy: 0.619 local terms energy: -180.818101 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -349.905785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.905785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.905785 (E_RNA) where: Base-Base interactions energy: -207.055 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.040 local terms energy: -142.810552 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -22.232 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: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -204.618032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.618032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.618032 (E_RNA) where: Base-Base interactions energy: -63.137 where: short stacking energy: -61.213 Base-Backbone interact. energy: 1.257 local terms energy: -142.738237 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -807.270289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.270289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.270289 (E_RNA) where: Base-Base interactions energy: -561.614 where: short stacking energy: -258.086 Base-Backbone interact. energy: 0.013 local terms energy: -245.669009 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -792.291966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.291966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.291966 (E_RNA) where: Base-Base interactions energy: -540.320 where: short stacking energy: -245.328 Base-Backbone interact. energy: -1.553 local terms energy: -250.418963 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -75.490 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: 106 Temperature: 1.000000 Total energy: -709.206761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.206761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.206761 (E_RNA) where: Base-Base interactions energy: -484.655 where: short stacking energy: -222.141 Base-Backbone interact. energy: -2.643 local terms energy: -221.908977 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -655.744429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.744429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.744429 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -215.649 Base-Backbone interact. energy: -0.756 local terms energy: -219.628880 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -600.677372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.677372 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.966 local terms energy: -192.127132 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -39.923 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -532.556490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.556490 (E_RNA) where: Base-Base interactions energy: -339.280 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.516 local terms energy: -192.760618 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -51.068 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -495.711211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.711211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.711211 (E_RNA) where: Base-Base interactions energy: -305.956 where: short stacking energy: -121.028 Base-Backbone interact. energy: -1.300 local terms energy: -188.455753 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -438.741983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.741983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.741983 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -120.730 Base-Backbone interact. energy: -1.546 local terms energy: -167.003134 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -357.836096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.836096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.836096 (E_RNA) where: Base-Base interactions energy: -213.170 where: short stacking energy: -101.654 Base-Backbone interact. energy: 0.316 local terms energy: -144.982272 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -10.790 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -219.381139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.381139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.381139 (E_RNA) where: Base-Base interactions energy: -90.790 where: short stacking energy: -75.714 Base-Backbone interact. energy: 0.352 local terms energy: -128.942758 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -808.500111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.500111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.500111 (E_RNA) where: Base-Base interactions energy: -558.989 where: short stacking energy: -249.937 Base-Backbone interact. energy: -0.242 local terms energy: -249.269149 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -787.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.474875 (E_RNA) where: Base-Base interactions energy: -540.175 where: short stacking energy: -236.662 Base-Backbone interact. energy: -0.685 local terms energy: -246.615013 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -70.245 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -718.813297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.813297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.813297 (E_RNA) where: Base-Base interactions energy: -490.045 where: short stacking energy: -220.937 Base-Backbone interact. energy: -0.881 local terms energy: -227.887088 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -61.245 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: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -670.976333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.976333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.976333 (E_RNA) where: Base-Base interactions energy: -447.442 where: short stacking energy: -193.038 Base-Backbone interact. energy: -1.627 local terms energy: -221.907386 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -599.544326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.544326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.544326 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -179.146 Base-Backbone interact. energy: 0.543 local terms energy: -185.214873 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -550.929351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.929351 (E_RNA) where: Base-Base interactions energy: -361.475 where: short stacking energy: -174.148 Base-Backbone interact. energy: -2.577 local terms energy: -186.876961 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -487.823203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.823203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.823203 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -149.422 Base-Backbone interact. energy: -1.602 local terms energy: -166.534044 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -459.093817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.093817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.093817 (E_RNA) where: Base-Base interactions energy: -298.680 where: short stacking energy: -140.229 Base-Backbone interact. energy: -1.877 local terms energy: -158.536489 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -318.723886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.723886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.723886 (E_RNA) where: Base-Base interactions energy: -179.183 where: short stacking energy: -89.216 Base-Backbone interact. energy: 1.284 local terms energy: -140.825573 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -258.353745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.353745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.353745 (E_RNA) where: Base-Base interactions energy: -123.078 where: short stacking energy: -75.393 Base-Backbone interact. energy: 5.627 local terms energy: -140.902447 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -808.453341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.453341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.453341 (E_RNA) where: Base-Base interactions energy: -547.381 where: short stacking energy: -243.507 Base-Backbone interact. energy: -1.327 local terms energy: -259.746038 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -776.614392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.614392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.614392 (E_RNA) where: Base-Base interactions energy: -544.389 where: short stacking energy: -241.005 Base-Backbone interact. energy: -0.173 local terms energy: -232.052825 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -687.291423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.291423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.291423 (E_RNA) where: Base-Base interactions energy: -449.916 where: short stacking energy: -219.734 Base-Backbone interact. energy: -0.772 local terms energy: -236.604027 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -35.320 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: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -707.652453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.652453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.652453 (E_RNA) where: Base-Base interactions energy: -483.548 where: short stacking energy: -221.570 Base-Backbone interact. energy: -2.439 local terms energy: -221.665456 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -621.624635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.624635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.624635 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -198.979 Base-Backbone interact. energy: 2.673 local terms energy: -203.650018 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -568.388908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388908 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.519 local terms energy: -173.160475 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -43.056 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: 108 Temperature: 1.200000 Total energy: -520.876608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.876608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.876608 (E_RNA) where: Base-Base interactions energy: -343.988 where: short stacking energy: -155.807 Base-Backbone interact. energy: -1.999 local terms energy: -174.889914 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -442.320213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.320213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.320213 (E_RNA) where: Base-Base interactions energy: -283.712 where: short stacking energy: -152.901 Base-Backbone interact. energy: -2.080 local terms energy: -156.527673 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -340.494271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.494271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.494271 (E_RNA) where: Base-Base interactions energy: -209.018 where: short stacking energy: -116.073 Base-Backbone interact. energy: 0.026 local terms energy: -131.501827 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -224.340484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.340484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.340484 (E_RNA) where: Base-Base interactions energy: -99.123 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.452 local terms energy: -124.765451 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -811.871455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.871455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.871455 (E_RNA) where: Base-Base interactions energy: -562.507 where: short stacking energy: -234.052 Base-Backbone interact. energy: -0.804 local terms energy: -248.560057 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -73.339 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -791.155337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.155337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.155337 (E_RNA) where: Base-Base interactions energy: -541.028 where: short stacking energy: -242.863 Base-Backbone interact. energy: -0.593 local terms energy: -249.534886 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -71.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -667.558242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.558242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.558242 (E_RNA) where: Base-Base interactions energy: -451.253 where: short stacking energy: -214.985 Base-Backbone interact. energy: 0.241 local terms energy: -216.545925 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -687.693666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.693666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.693666 (E_RNA) where: Base-Base interactions energy: -471.590 where: short stacking energy: -209.322 Base-Backbone interact. energy: 1.835 local terms energy: -217.939389 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -58.311 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -635.248121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.248121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.248121 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -183.567 Base-Backbone interact. energy: -0.680 local terms energy: -205.858811 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -541.536306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.536306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.536306 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -152.895 Base-Backbone interact. energy: -1.930 local terms energy: -182.554361 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -483.709265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.709265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.709265 (E_RNA) where: Base-Base interactions energy: -321.578 where: short stacking energy: -139.871 Base-Backbone interact. energy: -1.293 local terms energy: -160.838476 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -459.316642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.316642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.316642 (E_RNA) where: Base-Base interactions energy: -273.357 where: short stacking energy: -145.383 Base-Backbone interact. energy: -0.742 local terms energy: -185.217838 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -381.480883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.480883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.480883 (E_RNA) where: Base-Base interactions energy: -237.003 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.647 local terms energy: -143.831078 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -188.286518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.286518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.286518 (E_RNA) where: Base-Base interactions energy: -78.902 where: short stacking energy: -73.565 Base-Backbone interact. energy: -1.105 local terms energy: -108.278949 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -1.927 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -816.573786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.573786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.573786 (E_RNA) where: Base-Base interactions energy: -564.636 where: short stacking energy: -242.402 Base-Backbone interact. energy: -0.507 local terms energy: -251.431127 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -796.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.883263 (E_RNA) where: Base-Base interactions energy: -554.047 where: short stacking energy: -231.561 Base-Backbone interact. energy: -0.075 local terms energy: -242.761082 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -704.964631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.964631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.964631 (E_RNA) where: Base-Base interactions energy: -468.574 where: short stacking energy: -217.586 Base-Backbone interact. energy: -0.837 local terms energy: -235.553337 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -60.894 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: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -640.888640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.888640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.888640 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -196.485 Base-Backbone interact. energy: -1.212 local terms energy: -224.545728 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -655.179567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.179567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.179567 (E_RNA) where: Base-Base interactions energy: -462.259 where: short stacking energy: -189.211 Base-Backbone interact. energy: 0.117 local terms energy: -193.036902 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -520.468253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.468253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468253 (E_RNA) where: Base-Base interactions energy: -343.301 where: short stacking energy: -163.019 Base-Backbone interact. energy: -1.178 local terms energy: -175.988788 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -39.618 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -484.305129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.305129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.305129 (E_RNA) where: Base-Base interactions energy: -308.889 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.546 local terms energy: -174.869899 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -451.756865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.756865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.756865 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -135.248 Base-Backbone interact. energy: 2.841 local terms energy: -156.532859 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -17.769 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -376.153211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.153211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.153211 (E_RNA) where: Base-Base interactions energy: -218.801 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.970 local terms energy: -156.381668 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -200.793833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.793833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.793833 (E_RNA) where: Base-Base interactions energy: -93.793 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.843 local terms energy: -106.157166 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: 8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -817.486176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.486176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.486176 (E_RNA) where: Base-Base interactions energy: -565.460 where: short stacking energy: -245.082 Base-Backbone interact. energy: -0.119 local terms energy: -251.907545 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -71.376 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -791.465572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.465572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.465572 (E_RNA) where: Base-Base interactions energy: -544.662 where: short stacking energy: -233.144 Base-Backbone interact. energy: -0.111 local terms energy: -246.693006 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -72.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -715.825810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.825810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.825810 (E_RNA) where: Base-Base interactions energy: -478.122 where: short stacking energy: -228.661 Base-Backbone interact. energy: -0.785 local terms energy: -236.918636 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -67.325 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -656.731269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.731269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.731269 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -198.740 Base-Backbone interact. energy: -0.958 local terms energy: -212.024082 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -59.119 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -644.770907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.770907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.770907 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -188.340 Base-Backbone interact. energy: -0.651 local terms energy: -193.668588 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -528.102231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.102231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.102231 (E_RNA) where: Base-Base interactions energy: -328.520 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.046 local terms energy: -199.536494 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -516.219459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.219459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219459 (E_RNA) where: Base-Base interactions energy: -350.204 where: short stacking energy: -164.144 Base-Backbone interact. energy: -1.175 local terms energy: -164.840886 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -455.919199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.919199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.919199 (E_RNA) where: Base-Base interactions energy: -296.202 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.755 local terms energy: -158.962543 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -26.973 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -416.219762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.219762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.219762 (E_RNA) where: Base-Base interactions energy: -261.942 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.817 local terms energy: -153.460963 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -207.235132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.235132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.235132 (E_RNA) where: Base-Base interactions energy: -90.010 where: short stacking energy: -70.047 Base-Backbone interact. energy: 4.893 local terms energy: -122.119048 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: 3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -801.213419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.213419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.213419 (E_RNA) where: Base-Base interactions energy: -548.612 where: short stacking energy: -230.128 Base-Backbone interact. energy: -0.384 local terms energy: -252.216995 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -70.092 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -786.946938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.946938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.946938 (E_RNA) where: Base-Base interactions energy: -547.938 where: short stacking energy: -239.018 Base-Backbone interact. energy: -0.755 local terms energy: -238.253356 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -72.443 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -718.581277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.581277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.581277 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -221.446 Base-Backbone interact. energy: 0.493 local terms energy: -237.941342 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -666.329404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.329404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.329404 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -215.395 Base-Backbone interact. energy: -2.260 local terms energy: -220.455571 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -670.838722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.838722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.838722 (E_RNA) where: Base-Base interactions energy: -458.182 where: short stacking energy: -206.876 Base-Backbone interact. energy: -0.133 local terms energy: -212.524364 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -534.452145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.452145 (E_RNA) where: Base-Base interactions energy: -356.654 where: short stacking energy: -164.549 Base-Backbone interact. energy: 0.438 local terms energy: -178.236466 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -39.630 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -525.353078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.353078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.353078 (E_RNA) where: Base-Base interactions energy: -353.015 where: short stacking energy: -171.037 Base-Backbone interact. energy: 0.492 local terms energy: -172.830700 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -20.643 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -406.762164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.762164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.762164 (E_RNA) where: Base-Base interactions energy: -251.356 where: short stacking energy: -128.213 Base-Backbone interact. energy: -1.281 local terms energy: -154.124974 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -19.260 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -385.676290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.676290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.676290 (E_RNA) where: Base-Base interactions energy: -252.101 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.828 local terms energy: -132.746698 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -203.110479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.110479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.110479 (E_RNA) where: Base-Base interactions energy: -74.839 where: short stacking energy: -60.235 Base-Backbone interact. energy: -1.416 local terms energy: -126.855102 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -0.402 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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -815.206177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.206177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.206177 (E_RNA) where: Base-Base interactions energy: -561.599 where: short stacking energy: -249.941 Base-Backbone interact. energy: -0.698 local terms energy: -252.909406 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -75.823 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -788.934302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.934302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.934302 (E_RNA) where: Base-Base interactions energy: -543.556 where: short stacking energy: -235.200 Base-Backbone interact. energy: -1.379 local terms energy: -243.998975 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -720.989574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.989574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.989574 (E_RNA) where: Base-Base interactions energy: -482.639 where: short stacking energy: -218.257 Base-Backbone interact. energy: -2.676 local terms energy: -235.674163 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -59.881 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -681.274321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.274321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.274321 (E_RNA) where: Base-Base interactions energy: -493.940 where: short stacking energy: -199.153 Base-Backbone interact. energy: -0.688 local terms energy: -186.646714 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -634.265007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.265007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.265007 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -199.584 Base-Backbone interact. energy: -0.601 local terms energy: -201.751981 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -560.209998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.209998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.209998 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -164.666 Base-Backbone interact. energy: -1.135 local terms energy: -183.142196 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -475.119148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.119148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.119148 (E_RNA) where: Base-Base interactions energy: -276.873 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.224 local terms energy: -198.022339 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -448.306341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.306341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.306341 (E_RNA) where: Base-Base interactions energy: -291.765 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.267 local terms energy: -156.274580 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -34.359 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -398.137735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.137735 (E_RNA) where: Base-Base interactions energy: -233.288 where: short stacking energy: -131.587 Base-Backbone interact. energy: -1.229 local terms energy: -163.621136 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -253.219597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.219597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.219597 (E_RNA) where: Base-Base interactions energy: -128.845 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.572 local terms energy: -123.802224 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -811.216144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.216144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.216144 (E_RNA) where: Base-Base interactions energy: -566.603 where: short stacking energy: -248.215 Base-Backbone interact. energy: -1.231 local terms energy: -243.382432 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -75.410 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -811.596897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.596897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.596897 (E_RNA) where: Base-Base interactions energy: -563.030 where: short stacking energy: -238.547 Base-Backbone interact. energy: -0.950 local terms energy: -247.617047 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -71.241 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -703.666231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.666231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.666231 (E_RNA) where: Base-Base interactions energy: -493.261 where: short stacking energy: -205.668 Base-Backbone interact. energy: -1.134 local terms energy: -209.271294 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.769 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: 114 Temperature: 1.050000 Total energy: -698.295279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.295279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.295279 (E_RNA) where: Base-Base interactions energy: -466.590 where: short stacking energy: -212.259 Base-Backbone interact. energy: -0.389 local terms energy: -231.316077 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -61.000 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: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -637.476684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.476684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.476684 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -181.493 Base-Backbone interact. energy: 1.743 local terms energy: -199.316405 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -564.724319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.724319 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -175.780 Base-Backbone interact. energy: 3.917 local terms energy: -183.950279 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -38.150 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -520.268294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.268294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.268294 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.139 local terms energy: -183.190737 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -40.276 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -464.275011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.275011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.275011 (E_RNA) where: Base-Base interactions energy: -297.084 where: short stacking energy: -129.220 Base-Backbone interact. energy: -1.230 local terms energy: -165.961123 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -346.939360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.939360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.939360 (E_RNA) where: Base-Base interactions energy: -195.076 where: short stacking energy: -102.863 Base-Backbone interact. energy: -1.244 local terms energy: -150.618998 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -240.573524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.573524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.573524 (E_RNA) where: Base-Base interactions energy: -119.188 where: short stacking energy: -60.414 Base-Backbone interact. energy: -1.641 local terms energy: -119.744739 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -800.785374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.785374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.785374 (E_RNA) where: Base-Base interactions energy: -548.154 where: short stacking energy: -237.608 Base-Backbone interact. energy: -0.788 local terms energy: -251.843912 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -801.506941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.506941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.506941 (E_RNA) where: Base-Base interactions energy: -549.173 where: short stacking energy: -243.881 Base-Backbone interact. energy: -0.359 local terms energy: -251.975321 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -36.013 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -705.336927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.336927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.336927 (E_RNA) where: Base-Base interactions energy: -494.956 where: short stacking energy: -216.417 Base-Backbone interact. energy: -1.001 local terms energy: -209.379402 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -709.462810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.462810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.462810 (E_RNA) where: Base-Base interactions energy: -479.727 where: short stacking energy: -218.241 Base-Backbone interact. energy: -1.933 local terms energy: -227.802805 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -60.246 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -630.661698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.661698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.661698 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -187.634 Base-Backbone interact. energy: 1.201 local terms energy: -213.997284 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -563.652180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652180 (E_RNA) where: Base-Base interactions energy: -367.086 where: short stacking energy: -177.600 Base-Backbone interact. energy: -0.452 local terms energy: -196.114273 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -507.772107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.772107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772107 (E_RNA) where: Base-Base interactions energy: -308.024 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.076 local terms energy: -199.672428 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -472.228592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.228592 (E_RNA) where: Base-Base interactions energy: -299.040 where: short stacking energy: -151.170 Base-Backbone interact. energy: -1.697 local terms energy: -171.491669 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -328.786397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.786397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.786397 (E_RNA) where: Base-Base interactions energy: -179.175 where: short stacking energy: -100.346 Base-Backbone interact. energy: -1.345 local terms energy: -148.266538 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -208.618723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.618723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.618723 (E_RNA) where: Base-Base interactions energy: -89.305 where: short stacking energy: -60.593 Base-Backbone interact. energy: 1.605 local terms energy: -120.918682 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -4.404 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -815.477631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.477631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.477631 (E_RNA) where: Base-Base interactions energy: -558.235 where: short stacking energy: -229.605 Base-Backbone interact. energy: -0.838 local terms energy: -256.405377 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -78.258 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -778.511277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.511277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.511277 (E_RNA) where: Base-Base interactions energy: -548.923 where: short stacking energy: -237.253 Base-Backbone interact. energy: -0.524 local terms energy: -229.064202 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -66.364 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -735.215309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.215309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.215309 (E_RNA) where: Base-Base interactions energy: -512.724 where: short stacking energy: -240.510 Base-Backbone interact. energy: -1.205 local terms energy: -221.286138 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -67.557 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -715.910257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.910257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.910257 (E_RNA) where: Base-Base interactions energy: -497.102 where: short stacking energy: -214.594 Base-Backbone interact. energy: -0.828 local terms energy: -217.980940 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -614.986522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.986522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986522 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -180.455 Base-Backbone interact. energy: -1.536 local terms energy: -204.193930 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -32.712 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -612.977521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.977521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.977521 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -189.033 Base-Backbone interact. energy: -1.226 local terms energy: -196.269711 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -483.859689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.859689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.859689 (E_RNA) where: Base-Base interactions energy: -311.830 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.335 local terms energy: -171.695049 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -29.671 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -449.753395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.753395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.753395 (E_RNA) where: Base-Base interactions energy: -289.896 where: short stacking energy: -117.901 Base-Backbone interact. energy: 0.628 local terms energy: -160.485901 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -344.313181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.313181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.313181 (E_RNA) where: Base-Base interactions energy: -202.053 where: short stacking energy: -118.035 Base-Backbone interact. energy: 0.575 local terms energy: -142.834982 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -257.168186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.168186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.168186 (E_RNA) where: Base-Base interactions energy: -121.094 where: short stacking energy: -77.063 Base-Backbone interact. energy: 0.814 local terms energy: -136.888203 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -19.629 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -809.959781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.959781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.959781 (E_RNA) where: Base-Base interactions energy: -557.733 where: short stacking energy: -245.724 Base-Backbone interact. energy: -0.761 local terms energy: -251.465826 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -76.624 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -793.370043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.370043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.370043 (E_RNA) where: Base-Base interactions energy: -544.654 where: short stacking energy: -240.626 Base-Backbone interact. energy: -0.636 local terms energy: -248.079833 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -715.068161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.068161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.068161 (E_RNA) where: Base-Base interactions energy: -494.490 where: short stacking energy: -218.744 Base-Backbone interact. energy: -1.645 local terms energy: -218.932509 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -62.597 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -730.166069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.166069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.166069 (E_RNA) where: Base-Base interactions energy: -508.322 where: short stacking energy: -215.079 Base-Backbone interact. energy: -0.190 local terms energy: -221.654292 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -63.398 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -626.007373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.007373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.007373 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -182.502 Base-Backbone interact. energy: -1.853 local terms energy: -210.939287 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -515.609073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.609073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.609073 (E_RNA) where: Base-Base interactions energy: -321.392 where: short stacking energy: -156.872 Base-Backbone interact. energy: 1.256 local terms energy: -195.473161 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -593.267395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267395 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.015 local terms energy: -197.634104 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -449.203620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.203620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.203620 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -124.076 Base-Backbone interact. energy: -0.297 local terms energy: -166.988000 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -330.120468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.120468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.120468 (E_RNA) where: Base-Base interactions energy: -191.317 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.490 local terms energy: -138.313195 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -19.319 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -354.658151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658151 (E_RNA) where: Base-Base interactions energy: -184.812 where: short stacking energy: -78.999 Base-Backbone interact. energy: -1.743 local terms energy: -168.102944 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -16.974 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -796.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.666275 (E_RNA) where: Base-Base interactions energy: -559.640 where: short stacking energy: -246.307 Base-Backbone interact. energy: -1.688 local terms energy: -235.337752 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -770.412969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.412969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.412969 (E_RNA) where: Base-Base interactions energy: -541.226 where: short stacking energy: -225.288 Base-Backbone interact. energy: -1.319 local terms energy: -227.868077 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -68.428 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: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -763.035688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.035688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.035688 (E_RNA) where: Base-Base interactions energy: -520.083 where: short stacking energy: -228.353 Base-Backbone interact. energy: -0.350 local terms energy: -242.602784 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -696.633132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.633132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.633132 (E_RNA) where: Base-Base interactions energy: -471.599 where: short stacking energy: -216.276 Base-Backbone interact. energy: -1.679 local terms energy: -223.355727 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -623.249981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.249981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.249981 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -172.913 Base-Backbone interact. energy: -1.536 local terms energy: -205.444372 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -493.230529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.230529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.230529 (E_RNA) where: Base-Base interactions energy: -312.685 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.690 local terms energy: -179.855290 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -563.844679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844679 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -170.482 Base-Backbone interact. energy: -1.203 local terms energy: -187.349970 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -437.494508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.494508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.494508 (E_RNA) where: Base-Base interactions energy: -272.015 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.525 local terms energy: -164.954691 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -410.732372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.732372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.732372 (E_RNA) where: Base-Base interactions energy: -268.012 where: short stacking energy: -135.231 Base-Backbone interact. energy: 1.294 local terms energy: -144.014499 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -309.287233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.287233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.287233 (E_RNA) where: Base-Base interactions energy: -192.748 where: short stacking energy: -96.283 Base-Backbone interact. energy: -0.647 local terms energy: -115.892262 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -0.276 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -800.457255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.457255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.457255 (E_RNA) where: Base-Base interactions energy: -550.269 where: short stacking energy: -243.108 Base-Backbone interact. energy: -0.894 local terms energy: -249.293516 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -71.183 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -787.004900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.004900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.004900 (E_RNA) where: Base-Base interactions energy: -543.110 where: short stacking energy: -232.248 Base-Backbone interact. energy: -0.824 local terms energy: -243.071496 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -70.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -739.225133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.225133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.225133 (E_RNA) where: Base-Base interactions energy: -519.782 where: short stacking energy: -227.193 Base-Backbone interact. energy: -1.665 local terms energy: -217.778346 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -678.315995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.315995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.315995 (E_RNA) where: Base-Base interactions energy: -457.690 where: short stacking energy: -210.043 Base-Backbone interact. energy: 0.226 local terms energy: -220.851440 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -609.763833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.763833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763833 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -183.425 Base-Backbone interact. energy: -2.191 local terms energy: -194.939520 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -576.189935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.189935 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -157.811 Base-Backbone interact. energy: -1.359 local terms energy: -197.203583 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -507.761479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.761479 (E_RNA) where: Base-Base interactions energy: -328.414 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.650 local terms energy: -178.697100 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -32.774 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: 119 Temperature: 1.250000 Total energy: -435.724864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.724864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.724864 (E_RNA) where: Base-Base interactions energy: -275.382 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.458 local terms energy: -159.884682 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -22.804 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -405.170348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.170348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.170348 (E_RNA) where: Base-Base interactions energy: -241.653 where: short stacking energy: -116.787 Base-Backbone interact. energy: 1.261 local terms energy: -164.778267 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -310.226682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.226682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.226682 (E_RNA) where: Base-Base interactions energy: -180.853 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.539 local terms energy: -128.835131 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -9.941 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -820.247877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.247877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.247877 (E_RNA) where: Base-Base interactions energy: -561.789 where: short stacking energy: -251.859 Base-Backbone interact. energy: -2.530 local terms energy: -255.929390 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -71.837 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -799.095129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.095129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.095129 (E_RNA) where: Base-Base interactions energy: -555.302 where: short stacking energy: -236.641 Base-Backbone interact. energy: -1.203 local terms energy: -242.589870 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -69.057 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -744.571113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.571113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.571113 (E_RNA) where: Base-Base interactions energy: -509.468 where: short stacking energy: -209.803 Base-Backbone interact. energy: -0.022 local terms energy: -235.081343 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -64.344 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -709.600895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.600895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.600895 (E_RNA) where: Base-Base interactions energy: -479.093 where: short stacking energy: -230.987 Base-Backbone interact. energy: -0.525 local terms energy: -229.982963 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -605.094474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.094474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094474 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -162.221 Base-Backbone interact. energy: 0.915 local terms energy: -191.184703 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -603.298391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298391 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -167.937 Base-Backbone interact. energy: -1.831 local terms energy: -209.246786 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.833271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.833271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.833271 (E_RNA) where: Base-Base interactions energy: -341.542 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.816 local terms energy: -169.475094 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -438.270764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.270764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.270764 (E_RNA) where: Base-Base interactions energy: -268.093 where: short stacking energy: -140.216 Base-Backbone interact. energy: 1.463 local terms energy: -171.640333 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -421.176522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.176522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.176522 (E_RNA) where: Base-Base interactions energy: -253.352 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.893 local terms energy: -166.931551 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -316.509153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.509153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.509153 (E_RNA) where: Base-Base interactions energy: -170.284 where: short stacking energy: -90.618 Base-Backbone interact. energy: 0.099 local terms energy: -146.323641 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -801.471431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.471431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.471431 (E_RNA) where: Base-Base interactions energy: -551.875 where: short stacking energy: -244.272 Base-Backbone interact. energy: -0.922 local terms energy: -248.674696 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -41.504 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: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -787.615912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.615912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.615912 (E_RNA) where: Base-Base interactions energy: -545.420 where: short stacking energy: -238.092 Base-Backbone interact. energy: -0.284 local terms energy: -241.911137 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -72.639 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -742.655372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.655372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.655372 (E_RNA) where: Base-Base interactions energy: -520.956 where: short stacking energy: -224.450 Base-Backbone interact. energy: -0.146 local terms energy: -221.553310 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -683.426974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.426974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.426974 (E_RNA) where: Base-Base interactions energy: -475.490 where: short stacking energy: -221.823 Base-Backbone interact. energy: -1.304 local terms energy: -206.632892 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -618.880125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.880125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.880125 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -182.622 Base-Backbone interact. energy: -0.492 local terms energy: -211.104559 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -623.408444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.408444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.408444 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -171.325 Base-Backbone interact. energy: -1.332 local terms energy: -211.624121 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -52.284 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -496.528256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528256 (E_RNA) where: Base-Base interactions energy: -327.226 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.714 local terms energy: -168.588309 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -30.692 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -452.237640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.237640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.237640 (E_RNA) where: Base-Base interactions energy: -281.711 where: short stacking energy: -127.254 Base-Backbone interact. energy: 1.695 local terms energy: -172.221997 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -27.784 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -406.781645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.781645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.781645 (E_RNA) where: Base-Base interactions energy: -242.880 where: short stacking energy: -126.704 Base-Backbone interact. energy: 2.327 local terms energy: -166.228131 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -25.431 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -326.644247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.644247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.644247 (E_RNA) where: Base-Base interactions energy: -202.834 where: short stacking energy: -110.308 Base-Backbone interact. energy: 0.427 local terms energy: -124.237879 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -9.282 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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -796.810587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.810587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.810587 (E_RNA) where: Base-Base interactions energy: -542.646 where: short stacking energy: -257.956 Base-Backbone interact. energy: -1.431 local terms energy: -252.733913 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -74.378 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -796.269825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.269825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.269825 (E_RNA) where: Base-Base interactions energy: -554.257 where: short stacking energy: -239.732 Base-Backbone interact. energy: -0.800 local terms energy: -241.212806 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -65.117 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: 122 Temperature: 1.000000 Total energy: -740.209229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.209229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.209229 (E_RNA) where: Base-Base interactions energy: -521.782 where: short stacking energy: -212.463 Base-Backbone interact. energy: -0.887 local terms energy: -217.540612 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -680.722644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.722644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.722644 (E_RNA) where: Base-Base interactions energy: -455.606 where: short stacking energy: -215.996 Base-Backbone interact. energy: 1.579 local terms energy: -226.696094 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -61.396 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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -612.540406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.540406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.540406 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.506 local terms energy: -204.590292 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -42.456 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -591.004893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004893 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -172.269 Base-Backbone interact. energy: 0.054 local terms energy: -189.294370 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -496.437024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.437024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.437024 (E_RNA) where: Base-Base interactions energy: -334.580 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.511 local terms energy: -161.346153 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -26.338 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -479.119364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.119364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.119364 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -152.758 Base-Backbone interact. energy: 1.802 local terms energy: -162.019003 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -37.963 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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -441.324443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.324443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.324443 (E_RNA) where: Base-Base interactions energy: -301.504 where: short stacking energy: -135.933 Base-Backbone interact. energy: -0.855 local terms energy: -138.964988 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -10.933 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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -400.463807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.463807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.463807 (E_RNA) where: Base-Base interactions energy: -245.445 where: short stacking energy: -124.520 Base-Backbone interact. energy: -0.279 local terms energy: -154.739656 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -25.173 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -799.715739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.715739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.715739 (E_RNA) where: Base-Base interactions energy: -549.028 where: short stacking energy: -239.891 Base-Backbone interact. energy: -1.318 local terms energy: -249.370516 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -74.184 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: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -792.974745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.974745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.974745 (E_RNA) where: Base-Base interactions energy: -550.747 where: short stacking energy: -246.960 Base-Backbone interact. energy: -0.883 local terms energy: -241.344759 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -740.264053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.264053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.264053 (E_RNA) where: Base-Base interactions energy: -514.329 where: short stacking energy: -197.184 Base-Backbone interact. energy: -0.603 local terms energy: -225.332423 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -694.696921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.696921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.696921 (E_RNA) where: Base-Base interactions energy: -454.639 where: short stacking energy: -215.078 Base-Backbone interact. energy: -1.965 local terms energy: -238.092408 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -604.194527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194527 (E_RNA) where: Base-Base interactions energy: -409.012 where: short stacking energy: -159.949 Base-Backbone interact. energy: 1.357 local terms energy: -196.538700 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -623.772012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.772012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.772012 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -180.531 Base-Backbone interact. energy: -1.031 local terms energy: -209.181917 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -54.342 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -518.778842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.778842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.778842 (E_RNA) where: Base-Base interactions energy: -333.046 where: short stacking energy: -161.398 Base-Backbone interact. energy: 1.234 local terms energy: -186.967178 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -416.798000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.798000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.798000 (E_RNA) where: Base-Base interactions energy: -253.694 where: short stacking energy: -114.290 Base-Backbone interact. energy: -1.240 local terms energy: -161.863710 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -390.503826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.503826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.503826 (E_RNA) where: Base-Base interactions energy: -226.143 where: short stacking energy: -120.430 Base-Backbone interact. energy: 0.336 local terms energy: -164.696955 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -388.030879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.030879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030879 (E_RNA) where: Base-Base interactions energy: -250.636 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.890 local terms energy: -136.504821 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -13.522 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -806.879630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.879630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.879630 (E_RNA) where: Base-Base interactions energy: -560.910 where: short stacking energy: -241.591 Base-Backbone interact. energy: -0.974 local terms energy: -244.995435 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -791.873176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.873176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.873176 (E_RNA) where: Base-Base interactions energy: -537.963 where: short stacking energy: -241.390 Base-Backbone interact. energy: -0.107 local terms energy: -253.802330 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -754.470760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.470760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.470760 (E_RNA) where: Base-Base interactions energy: -528.335 where: short stacking energy: -223.866 Base-Backbone interact. energy: -1.490 local terms energy: -224.645892 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -30.025 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -693.171951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.171951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.171951 (E_RNA) where: Base-Base interactions energy: -477.854 where: short stacking energy: -234.438 Base-Backbone interact. energy: -0.720 local terms energy: -214.597831 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -645.507196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.507196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.507196 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -218.234 Base-Backbone interact. energy: -0.965 local terms energy: -207.770816 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -68.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -602.838625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838625 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -183.877 Base-Backbone interact. energy: -0.891 local terms energy: -194.750375 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -43.681 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -507.104553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.104553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.104553 (E_RNA) where: Base-Base interactions energy: -329.713 where: short stacking energy: -156.495 Base-Backbone interact. energy: 0.211 local terms energy: -177.602642 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -28.610 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -370.191238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.191238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.191238 (E_RNA) where: Base-Base interactions energy: -214.970 where: short stacking energy: -115.829 Base-Backbone interact. energy: 2.718 local terms energy: -157.939368 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -347.699884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.699884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.699884 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -123.060 Base-Backbone interact. energy: 1.117 local terms energy: -131.468366 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -322.657240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.657240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.657240 (E_RNA) where: Base-Base interactions energy: -198.529 where: short stacking energy: -108.492 Base-Backbone interact. energy: -0.520 local terms energy: -123.608080 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -815.700376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.700376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.700376 (E_RNA) where: Base-Base interactions energy: -567.350 where: short stacking energy: -252.731 Base-Backbone interact. energy: -0.998 local terms energy: -247.352804 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -75.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -769.668671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.668671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.668671 (E_RNA) where: Base-Base interactions energy: -539.263 where: short stacking energy: -228.347 Base-Backbone interact. energy: 1.628 local terms energy: -232.033974 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -67.413 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: 125 Temperature: 1.000000 Total energy: -779.190173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.190173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.190173 (E_RNA) where: Base-Base interactions energy: -552.874 where: short stacking energy: -238.563 Base-Backbone interact. energy: -0.144 local terms energy: -226.172203 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -662.504982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.504982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.504982 (E_RNA) where: Base-Base interactions energy: -457.670 where: short stacking energy: -217.637 Base-Backbone interact. energy: -1.201 local terms energy: -203.634067 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -675.244467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.244467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.244467 (E_RNA) where: Base-Base interactions energy: -466.991 where: short stacking energy: -203.144 Base-Backbone interact. energy: -1.060 local terms energy: -207.193318 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -58.451 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: 125 Temperature: 1.150000 Total energy: -590.946051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946051 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.471 local terms energy: -183.188723 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -593.689547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.689547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689547 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.570 local terms energy: -181.966885 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -364.617617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.617617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.617617 (E_RNA) where: Base-Base interactions energy: -197.848 where: short stacking energy: -108.656 Base-Backbone interact. energy: 0.995 local terms energy: -167.764875 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -15.284 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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -345.839379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.839379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.839379 (E_RNA) where: Base-Base interactions energy: -205.166 where: short stacking energy: -92.169 Base-Backbone interact. energy: 2.224 local terms energy: -142.896539 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -330.518528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.518528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.518528 (E_RNA) where: Base-Base interactions energy: -203.091 where: short stacking energy: -100.701 Base-Backbone interact. energy: -2.335 local terms energy: -125.092243 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -15.375 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -812.925986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.925986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.925986 (E_RNA) where: Base-Base interactions energy: -565.156 where: short stacking energy: -242.367 Base-Backbone interact. energy: -1.223 local terms energy: -246.546999 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -761.739003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.739003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.739003 (E_RNA) where: Base-Base interactions energy: -529.293 where: short stacking energy: -232.316 Base-Backbone interact. energy: -0.515 local terms energy: -231.931225 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -780.876216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.876216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.876216 (E_RNA) where: Base-Base interactions energy: -548.392 where: short stacking energy: -249.507 Base-Backbone interact. energy: -0.668 local terms energy: -231.816863 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -671.073218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.073218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.073218 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -202.376 Base-Backbone interact. energy: -0.346 local terms energy: -224.817019 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -681.644324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.644324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.644324 (E_RNA) where: Base-Base interactions energy: -466.509 where: short stacking energy: -212.337 Base-Backbone interact. energy: -1.028 local terms energy: -214.107420 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -62.221 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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -582.811248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811248 (E_RNA) where: Base-Base interactions energy: -414.258 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.546 local terms energy: -168.006761 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -602.005455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.005455 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -184.014 Base-Backbone interact. energy: -0.686 local terms energy: -177.299566 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -40.531 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -350.378112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.378112 (E_RNA) where: Base-Base interactions energy: -189.064 where: short stacking energy: -97.922 Base-Backbone interact. energy: -1.344 local terms energy: -159.969533 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -13.080 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: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -355.644265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.644265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.644265 (E_RNA) where: Base-Base interactions energy: -202.461 where: short stacking energy: -115.975 Base-Backbone interact. energy: -2.801 local terms energy: -150.382254 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -21.491 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -327.526868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.526868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.526868 (E_RNA) where: Base-Base interactions energy: -177.425 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.649 local terms energy: -149.453134 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -16.840 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -811.749060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.749060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.749060 (E_RNA) where: Base-Base interactions energy: -565.347 where: short stacking energy: -245.098 Base-Backbone interact. energy: -0.802 local terms energy: -245.599940 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -798.235624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.235624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.235624 (E_RNA) where: Base-Base interactions energy: -554.379 where: short stacking energy: -239.549 Base-Backbone interact. energy: -0.179 local terms energy: -243.677418 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -70.971 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -745.621943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.621943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.621943 (E_RNA) where: Base-Base interactions energy: -528.885 where: short stacking energy: -227.269 Base-Backbone interact. energy: 2.576 local terms energy: -219.312395 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -65.329 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: 127 Temperature: 1.050000 Total energy: -683.250573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.250573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.250573 (E_RNA) where: Base-Base interactions energy: -449.884 where: short stacking energy: -197.378 Base-Backbone interact. energy: -0.531 local terms energy: -232.835556 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -642.399447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.399447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.399447 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -191.672 Base-Backbone interact. energy: -0.717 local terms energy: -215.164428 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -606.186142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.186142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186142 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -166.466 Base-Backbone interact. energy: -2.375 local terms energy: -180.175746 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -32.976 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: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -644.852777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.852777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.852777 (E_RNA) where: Base-Base interactions energy: -458.374 where: short stacking energy: -200.057 Base-Backbone interact. energy: -0.200 local terms energy: -186.278980 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -48.241 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: 127 Temperature: 1.250000 Total energy: -415.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.794904 (E_RNA) where: Base-Base interactions energy: -272.117 where: short stacking energy: -138.893 Base-Backbone interact. energy: 0.267 local terms energy: -143.944927 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -329.173839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.173839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.173839 (E_RNA) where: Base-Base interactions energy: -192.411 where: short stacking energy: -96.623 Base-Backbone interact. energy: -1.421 local terms energy: -135.341494 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -6.706 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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -317.805028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.805028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.805028 (E_RNA) where: Base-Base interactions energy: -171.987 where: short stacking energy: -75.010 Base-Backbone interact. energy: -1.291 local terms energy: -144.526757 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -793.662023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.662023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.662023 (E_RNA) where: Base-Base interactions energy: -545.039 where: short stacking energy: -241.203 Base-Backbone interact. energy: -0.903 local terms energy: -247.720278 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -75.299 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -790.033493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.033493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.033493 (E_RNA) where: Base-Base interactions energy: -560.743 where: short stacking energy: -243.570 Base-Backbone interact. energy: -1.170 local terms energy: -228.120306 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -68.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -745.370318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.370318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.370318 (E_RNA) where: Base-Base interactions energy: -538.375 where: short stacking energy: -234.008 Base-Backbone interact. energy: -1.078 local terms energy: -205.917418 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -59.326 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -702.458595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.458595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.458595 (E_RNA) where: Base-Base interactions energy: -489.135 where: short stacking energy: -225.287 Base-Backbone interact. energy: 1.779 local terms energy: -215.103134 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -65.740 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -648.277390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.277390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.277390 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -184.369 Base-Backbone interact. energy: -2.340 local terms energy: -216.740006 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -558.714835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.714835 (E_RNA) where: Base-Base interactions energy: -368.488 where: short stacking energy: -168.818 Base-Backbone interact. energy: 2.062 local terms energy: -192.287965 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -655.820214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.820214 (E_RNA) where: Base-Base interactions energy: -470.385 where: short stacking energy: -215.659 Base-Backbone interact. energy: -1.733 local terms energy: -183.702391 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -430.332380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.332380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.332380 (E_RNA) where: Base-Base interactions energy: -276.635 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.364 local terms energy: -153.333325 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -347.383296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.383296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.383296 (E_RNA) where: Base-Base interactions energy: -198.055 where: short stacking energy: -99.779 Base-Backbone interact. energy: -1.784 local terms energy: -147.544281 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -9.712 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -344.126180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.126180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.126180 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -112.970 Base-Backbone interact. energy: 5.639 local terms energy: -153.316523 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -804.050278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.050278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.050278 (E_RNA) where: Base-Base interactions energy: -562.019 where: short stacking energy: -247.370 Base-Backbone interact. energy: -0.275 local terms energy: -241.755840 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -72.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -799.664599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.664599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.664599 (E_RNA) where: Base-Base interactions energy: -561.306 where: short stacking energy: -243.012 Base-Backbone interact. energy: 1.940 local terms energy: -240.298901 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -72.333 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: 129 Temperature: 1.000000 Total energy: -742.356899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.356899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.356899 (E_RNA) where: Base-Base interactions energy: -513.045 where: short stacking energy: -212.759 Base-Backbone interact. energy: -0.911 local terms energy: -228.400441 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -693.536062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.536062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.536062 (E_RNA) where: Base-Base interactions energy: -480.337 where: short stacking energy: -226.755 Base-Backbone interact. energy: -1.453 local terms energy: -211.746766 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -63.236 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -651.821347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.821347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.821347 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -202.897 Base-Backbone interact. energy: -0.249 local terms energy: -216.670761 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -62.108 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: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -682.024465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.024465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.024465 (E_RNA) where: Base-Base interactions energy: -463.644 where: short stacking energy: -209.287 Base-Backbone interact. energy: 0.575 local terms energy: -218.955944 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -57.227 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: 129 Temperature: 1.200000 Total energy: -543.993454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993454 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -157.567 Base-Backbone interact. energy: -1.215 local terms energy: -174.887914 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -23.130 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -369.726847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.726847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.726847 (E_RNA) where: Base-Base interactions energy: -223.730 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.227 local terms energy: -145.769436 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -415.208949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.208949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.208949 (E_RNA) where: Base-Base interactions energy: -249.572 where: short stacking energy: -125.031 Base-Backbone interact. energy: -1.375 local terms energy: -164.261873 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -22.687 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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -353.282125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.282125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.282125 (E_RNA) where: Base-Base interactions energy: -205.885 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.399 local terms energy: -146.997951 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -805.086863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.086863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.086863 (E_RNA) where: Base-Base interactions energy: -556.508 where: short stacking energy: -234.624 Base-Backbone interact. energy: 0.876 local terms energy: -249.454653 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -69.377 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: 130 Temperature: 0.950000 Total energy: -791.465626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.465626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.465626 (E_RNA) where: Base-Base interactions energy: -539.207 where: short stacking energy: -232.233 Base-Backbone interact. energy: -1.397 local terms energy: -250.861057 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -72.898 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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -762.964242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.964242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.964242 (E_RNA) where: Base-Base interactions energy: -535.899 where: short stacking energy: -225.167 Base-Backbone interact. energy: 1.644 local terms energy: -228.710134 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -693.981455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.981455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.981455 (E_RNA) where: Base-Base interactions energy: -469.143 where: short stacking energy: -218.986 Base-Backbone interact. energy: -0.713 local terms energy: -224.125324 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -63.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -688.790574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.790574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.790574 (E_RNA) where: Base-Base interactions energy: -483.311 where: short stacking energy: -210.316 Base-Backbone interact. energy: -0.896 local terms energy: -204.583401 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -55.449 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -594.197050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.197050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197050 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -178.450 Base-Backbone interact. energy: -0.012 local terms energy: -189.869935 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -40.981 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: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -517.994158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994158 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.663 local terms energy: -186.606991 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -379.551535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.551535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.551535 (E_RNA) where: Base-Base interactions energy: -217.953 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.461 local terms energy: -161.137730 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -393.468007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.468007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.468007 (E_RNA) where: Base-Base interactions energy: -248.773 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.969 local terms energy: -143.725647 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -6.174 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -329.544228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.544228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.544228 (E_RNA) where: Base-Base interactions energy: -188.797 where: short stacking energy: -104.702 Base-Backbone interact. energy: 1.600 local terms energy: -142.347161 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -10.892 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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -794.167149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.167149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.167149 (E_RNA) where: Base-Base interactions energy: -541.764 where: short stacking energy: -237.161 Base-Backbone interact. energy: -0.073 local terms energy: -252.329821 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -69.576 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -822.495327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.495327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.495327 (E_RNA) where: Base-Base interactions energy: -572.724 where: short stacking energy: -247.298 Base-Backbone interact. energy: -1.422 local terms energy: -248.349345 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -68.562 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: 131 Temperature: 1.000000 Total energy: -758.599426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.599426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.599426 (E_RNA) where: Base-Base interactions energy: -522.020 where: short stacking energy: -214.896 Base-Backbone interact. energy: -1.004 local terms energy: -235.575920 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -688.621937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.621937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.621937 (E_RNA) where: Base-Base interactions energy: -478.427 where: short stacking energy: -206.052 Base-Backbone interact. energy: 5.957 local terms energy: -216.151279 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -696.616596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.616596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.616596 (E_RNA) where: Base-Base interactions energy: -470.522 where: short stacking energy: -207.273 Base-Backbone interact. energy: -0.928 local terms energy: -225.166887 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -58.929 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -603.975477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975477 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -172.288 Base-Backbone interact. energy: 0.445 local terms energy: -186.067853 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -539.893199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.893199 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -169.045 Base-Backbone interact. energy: -1.309 local terms energy: -177.730321 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -38.809 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -415.983081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.983081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.983081 (E_RNA) where: Base-Base interactions energy: -277.576 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.508 local terms energy: -137.899107 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -27.122 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -343.179488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.179488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.179488 (E_RNA) where: Base-Base interactions energy: -196.143 where: short stacking energy: -101.508 Base-Backbone interact. energy: 1.125 local terms energy: -148.161110 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -330.751566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.751566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.751566 (E_RNA) where: Base-Base interactions energy: -180.040 where: short stacking energy: -94.025 Base-Backbone interact. energy: -0.633 local terms energy: -150.078490 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -807.714253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.714253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.714253 (E_RNA) where: Base-Base interactions energy: -556.042 where: short stacking energy: -245.875 Base-Backbone interact. energy: -2.285 local terms energy: -249.387069 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -30.701 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -795.059462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.059462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.059462 (E_RNA) where: Base-Base interactions energy: -548.731 where: short stacking energy: -245.276 Base-Backbone interact. energy: -2.445 local terms energy: -243.882623 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -72.876 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -719.676687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.676687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.676687 (E_RNA) where: Base-Base interactions energy: -477.248 where: short stacking energy: -219.364 Base-Backbone interact. energy: -0.664 local terms energy: -241.764976 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -729.466011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.466011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466011 (E_RNA) where: Base-Base interactions energy: -498.197 where: short stacking energy: -218.632 Base-Backbone interact. energy: -0.748 local terms energy: -230.520935 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -718.489233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.489233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.489233 (E_RNA) where: Base-Base interactions energy: -490.987 where: short stacking energy: -216.482 Base-Backbone interact. energy: -0.188 local terms energy: -227.314489 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -64.642 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -605.141072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.141072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141072 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -188.717 Base-Backbone interact. energy: -0.799 local terms energy: -204.059064 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -555.780874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780874 (E_RNA) where: Base-Base interactions energy: -370.903 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.837 local terms energy: -184.041195 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -429.622476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.622476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.622476 (E_RNA) where: Base-Base interactions energy: -266.786 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.068 local terms energy: -162.768667 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -352.059216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.059216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.059216 (E_RNA) where: Base-Base interactions energy: -207.688 where: short stacking energy: -105.449 Base-Backbone interact. energy: 0.050 local terms energy: -144.420622 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -346.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.902263 (E_RNA) where: Base-Base interactions energy: -192.634 where: short stacking energy: -111.749 Base-Backbone interact. energy: 0.018 local terms energy: -154.286272 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -792.509406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.509406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.509406 (E_RNA) where: Base-Base interactions energy: -549.175 where: short stacking energy: -231.434 Base-Backbone interact. energy: -0.900 local terms energy: -242.434885 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -67.537 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: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -798.546468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.546468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.546468 (E_RNA) where: Base-Base interactions energy: -563.965 where: short stacking energy: -246.215 Base-Backbone interact. energy: -1.031 local terms energy: -233.550022 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -70.541 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -706.942315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.942315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.942315 (E_RNA) where: Base-Base interactions energy: -486.587 where: short stacking energy: -223.677 Base-Backbone interact. energy: -1.278 local terms energy: -219.077372 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -62.101 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: 133 Temperature: 1.050000 Total energy: -727.164620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.164620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.164620 (E_RNA) where: Base-Base interactions energy: -502.460 where: short stacking energy: -205.668 Base-Backbone interact. energy: -0.990 local terms energy: -223.715078 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -705.071044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.071044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.071044 (E_RNA) where: Base-Base interactions energy: -479.853 where: short stacking energy: -216.237 Base-Backbone interact. energy: -1.627 local terms energy: -223.591379 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -63.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -613.317838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.317838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.317838 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.520 local terms energy: -185.898339 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -45.067 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -559.796530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.796530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796530 (E_RNA) where: Base-Base interactions energy: -363.150 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.241 local terms energy: -196.406315 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -45.800 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -418.961696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.961696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.961696 (E_RNA) where: Base-Base interactions energy: -282.010 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.866 local terms energy: -136.086517 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -348.735022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.735022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.735022 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -101.716 Base-Backbone interact. energy: 0.038 local terms energy: -148.873988 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -10.542 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -324.214762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.214762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.214762 (E_RNA) where: Base-Base interactions energy: -195.169 where: short stacking energy: -104.517 Base-Backbone interact. energy: 6.387 local terms energy: -135.433120 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -819.016741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.016741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.016741 (E_RNA) where: Base-Base interactions energy: -556.238 where: short stacking energy: -238.567 Base-Backbone interact. energy: -0.375 local terms energy: -262.403419 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -783.831241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.831241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.831241 (E_RNA) where: Base-Base interactions energy: -552.584 where: short stacking energy: -229.789 Base-Backbone interact. energy: -0.299 local terms energy: -230.949051 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -31.909 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -729.456687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.456687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.456687 (E_RNA) where: Base-Base interactions energy: -493.761 where: short stacking energy: -206.775 Base-Backbone interact. energy: -0.906 local terms energy: -234.789408 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -698.714204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.714204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.714204 (E_RNA) where: Base-Base interactions energy: -473.147 where: short stacking energy: -222.679 Base-Backbone interact. energy: -0.823 local terms energy: -224.743648 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -62.526 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -681.312584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.312584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.312584 (E_RNA) where: Base-Base interactions energy: -473.433 where: short stacking energy: -213.037 Base-Backbone interact. energy: 0.321 local terms energy: -208.200617 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -56.218 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -611.407400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.407400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.407400 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.072 local terms energy: -198.794221 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -46.288 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -567.557579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.557579 (E_RNA) where: Base-Base interactions energy: -387.108 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.258 local terms energy: -180.190986 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -43.385 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -392.330526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.330526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.330526 (E_RNA) where: Base-Base interactions energy: -244.449 where: short stacking energy: -122.623 Base-Backbone interact. energy: 0.968 local terms energy: -148.849573 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -341.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.034951 (E_RNA) where: Base-Base interactions energy: -184.685 where: short stacking energy: -104.864 Base-Backbone interact. energy: -1.983 local terms energy: -154.367028 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -352.814422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.814422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.814422 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.496 local terms energy: -147.020073 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -26.065 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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -808.237532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.237532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.237532 (E_RNA) where: Base-Base interactions energy: -557.488 where: short stacking energy: -243.436 Base-Backbone interact. energy: -0.471 local terms energy: -250.278046 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -794.702772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.702772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.702772 (E_RNA) where: Base-Base interactions energy: -553.373 where: short stacking energy: -236.841 Base-Backbone interact. energy: -1.975 local terms energy: -239.354297 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -757.073015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.073015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.073015 (E_RNA) where: Base-Base interactions energy: -525.520 where: short stacking energy: -226.031 Base-Backbone interact. energy: -0.133 local terms energy: -231.420137 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -63.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -673.146127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.146127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.146127 (E_RNA) where: Base-Base interactions energy: -457.602 where: short stacking energy: -201.865 Base-Backbone interact. energy: -0.630 local terms energy: -214.914307 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -683.194105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.194105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.194105 (E_RNA) where: Base-Base interactions energy: -465.699 where: short stacking energy: -214.018 Base-Backbone interact. energy: -0.857 local terms energy: -216.638056 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -55.672 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -613.536465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.536465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.536465 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -185.060 Base-Backbone interact. energy: 6.419 local terms energy: -191.339228 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -603.360500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.360500 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -184.794 Base-Backbone interact. energy: -0.334 local terms energy: -172.299987 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.732 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: 135 Temperature: 1.250000 Total energy: -448.162920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.162920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.162920 (E_RNA) where: Base-Base interactions energy: -279.740 where: short stacking energy: -146.658 Base-Backbone interact. energy: -1.247 local terms energy: -167.175998 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -22.305 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -344.386978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.386978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.386978 (E_RNA) where: Base-Base interactions energy: -184.936 where: short stacking energy: -110.065 Base-Backbone interact. energy: 0.034 local terms energy: -159.484544 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -312.628693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.628693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.628693 (E_RNA) where: Base-Base interactions energy: -185.736 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.712 local terms energy: -126.179887 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -9.870 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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -806.777584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.777584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.777584 (E_RNA) where: Base-Base interactions energy: -552.714 where: short stacking energy: -236.093 Base-Backbone interact. energy: -1.287 local terms energy: -252.777119 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -73.193 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -783.806122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.806122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.806122 (E_RNA) where: Base-Base interactions energy: -534.448 where: short stacking energy: -228.925 Base-Backbone interact. energy: 0.169 local terms energy: -249.527384 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -761.734649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.734649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.734649 (E_RNA) where: Base-Base interactions energy: -537.878 where: short stacking energy: -220.352 Base-Backbone interact. energy: 0.883 local terms energy: -224.740054 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -707.720751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.720751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.720751 (E_RNA) where: Base-Base interactions energy: -482.815 where: short stacking energy: -221.431 Base-Backbone interact. energy: 0.276 local terms energy: -225.181943 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -635.342512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.342512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.342512 (E_RNA) where: Base-Base interactions energy: -451.030 where: short stacking energy: -185.949 Base-Backbone interact. energy: -0.210 local terms energy: -184.101599 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -680.457013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.457013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.457013 (E_RNA) where: Base-Base interactions energy: -468.085 where: short stacking energy: -223.884 Base-Backbone interact. energy: 1.257 local terms energy: -213.629082 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -65.076 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -582.447002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447002 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -153.067 Base-Backbone interact. energy: -1.331 local terms energy: -182.926881 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -413.455982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.455982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.455982 (E_RNA) where: Base-Base interactions energy: -264.568 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.510 local terms energy: -148.377696 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -344.709923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.709923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.709923 (E_RNA) where: Base-Base interactions energy: -202.158 where: short stacking energy: -109.856 Base-Backbone interact. energy: 0.889 local terms energy: -143.440608 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -367.758508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.758508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.758508 (E_RNA) where: Base-Base interactions energy: -218.687 where: short stacking energy: -120.180 Base-Backbone interact. energy: 4.137 local terms energy: -153.208497 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -14.026 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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -802.899036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.899036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.899036 (E_RNA) where: Base-Base interactions energy: -562.782 where: short stacking energy: -242.308 Base-Backbone interact. energy: -0.185 local terms energy: -239.931672 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -799.077045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.077045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.077045 (E_RNA) where: Base-Base interactions energy: -565.812 where: short stacking energy: -235.407 Base-Backbone interact. energy: -1.929 local terms energy: -231.335401 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -760.639669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.639669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.639669 (E_RNA) where: Base-Base interactions energy: -541.445 where: short stacking energy: -235.343 Base-Backbone interact. energy: -0.356 local terms energy: -218.838721 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -64.058 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -724.583573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.583573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.583573 (E_RNA) where: Base-Base interactions energy: -496.260 where: short stacking energy: -232.148 Base-Backbone interact. energy: 0.014 local terms energy: -228.338399 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -626.894266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.894266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.894266 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -191.258 Base-Backbone interact. energy: -1.627 local terms energy: -195.754458 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -628.594150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.594150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.594150 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -201.522 Base-Backbone interact. energy: 1.420 local terms energy: -205.185252 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -58.768 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -574.135542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.135542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135542 (E_RNA) where: Base-Base interactions energy: -375.407 where: short stacking energy: -155.543 Base-Backbone interact. energy: 1.294 local terms energy: -200.023038 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -422.075358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.075358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.075358 (E_RNA) where: Base-Base interactions energy: -259.525 where: short stacking energy: -121.216 Base-Backbone interact. energy: 1.682 local terms energy: -164.232000 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -350.085131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.085131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.085131 (E_RNA) where: Base-Base interactions energy: -196.380 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.583 local terms energy: -153.122180 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -21.198 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -334.136434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.136434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136434 (E_RNA) where: Base-Base interactions energy: -197.765 where: short stacking energy: -110.836 Base-Backbone interact. energy: 0.691 local terms energy: -137.062384 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -16.024 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -812.169424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.169424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.169424 (E_RNA) where: Base-Base interactions energy: -574.952 where: short stacking energy: -243.013 Base-Backbone interact. energy: -0.500 local terms energy: -236.717666 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -792.532312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.532312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.532312 (E_RNA) where: Base-Base interactions energy: -560.419 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.849 local terms energy: -231.264412 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -31.662 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -734.220269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.220269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.220269 (E_RNA) where: Base-Base interactions energy: -503.874 where: short stacking energy: -222.336 Base-Backbone interact. energy: -0.692 local terms energy: -229.653975 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -60.979 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -730.595375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.595375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.595375 (E_RNA) where: Base-Base interactions energy: -496.557 where: short stacking energy: -208.369 Base-Backbone interact. energy: -0.201 local terms energy: -233.836954 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -58.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -622.023758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.023758 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -178.212 Base-Backbone interact. energy: 0.635 local terms energy: -203.159135 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -42.950 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -585.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980482 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -186.774 Base-Backbone interact. energy: -0.741 local terms energy: -187.056045 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -585.651386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651386 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -158.190 Base-Backbone interact. energy: 0.071 local terms energy: -186.782217 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -414.326406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.326406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.326406 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -114.158 Base-Backbone interact. energy: 4.194 local terms energy: -149.933168 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -365.001198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.001198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.001198 (E_RNA) where: Base-Base interactions energy: -232.220 where: short stacking energy: -96.425 Base-Backbone interact. energy: 0.818 local terms energy: -133.599174 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -334.708822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.708822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.708822 (E_RNA) where: Base-Base interactions energy: -191.360 where: short stacking energy: -103.279 Base-Backbone interact. energy: 0.261 local terms energy: -143.609200 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -796.108954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.108954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.108954 (E_RNA) where: Base-Base interactions energy: -550.436 where: short stacking energy: -239.477 Base-Backbone interact. energy: -0.928 local terms energy: -244.744588 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -63.601 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -751.043983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.043983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.043983 (E_RNA) where: Base-Base interactions energy: -507.389 where: short stacking energy: -225.848 Base-Backbone interact. energy: 1.139 local terms energy: -244.793903 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -65.452 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -772.674856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.674856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.674856 (E_RNA) where: Base-Base interactions energy: -544.063 where: short stacking energy: -244.284 Base-Backbone interact. energy: -1.488 local terms energy: -227.124371 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -69.795 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -737.343998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.343998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.343998 (E_RNA) where: Base-Base interactions energy: -509.749 where: short stacking energy: -218.881 Base-Backbone interact. energy: -0.241 local terms energy: -227.353522 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -636.082402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.082402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.082402 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -200.943 Base-Backbone interact. energy: 0.095 local terms energy: -195.539509 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -46.370 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -590.418473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418473 (E_RNA) where: Base-Base interactions energy: -396.877 where: short stacking energy: -179.853 Base-Backbone interact. energy: -1.228 local terms energy: -192.313417 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -585.956319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.956319 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.468 local terms energy: -190.076923 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -44.408 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -388.791147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.791147 (E_RNA) where: Base-Base interactions energy: -247.057 where: short stacking energy: -126.940 Base-Backbone interact. energy: 1.088 local terms energy: -142.821430 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -412.317658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.317658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.317658 (E_RNA) where: Base-Base interactions energy: -254.654 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.412 local terms energy: -157.251770 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -325.929707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.929707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.929707 (E_RNA) where: Base-Base interactions energy: -183.739 where: short stacking energy: -97.637 Base-Backbone interact. energy: -0.258 local terms energy: -141.933146 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -793.881174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.881174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.881174 (E_RNA) where: Base-Base interactions energy: -544.840 where: short stacking energy: -245.986 Base-Backbone interact. energy: -0.154 local terms energy: -248.887154 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -72.440 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -749.107651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.107651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.107651 (E_RNA) where: Base-Base interactions energy: -503.500 where: short stacking energy: -238.274 Base-Backbone interact. energy: -1.427 local terms energy: -244.180848 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -71.321 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -764.644221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.644221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.644221 (E_RNA) where: Base-Base interactions energy: -534.557 where: short stacking energy: -236.765 Base-Backbone interact. energy: -0.847 local terms energy: -229.240500 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -68.880 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -730.835976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.835976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.835976 (E_RNA) where: Base-Base interactions energy: -507.869 where: short stacking energy: -216.586 Base-Backbone interact. energy: -0.625 local terms energy: -222.342593 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -641.638629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.638629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.638629 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.010 local terms energy: -205.689304 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -591.805428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.805428 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -196.422 Base-Backbone interact. energy: -2.749 local terms energy: -201.642574 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -49.649 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: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -585.626720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.626720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626720 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -170.949 Base-Backbone interact. energy: -1.166 local terms energy: -189.966028 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -358.863734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.863734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.863734 (E_RNA) where: Base-Base interactions energy: -203.134 where: short stacking energy: -112.869 Base-Backbone interact. energy: -0.661 local terms energy: -155.068173 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -11.437 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -414.605990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.605990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.605990 (E_RNA) where: Base-Base interactions energy: -241.720 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.318 local terms energy: -172.568233 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -327.309141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.309141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.309141 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -100.085 Base-Backbone interact. energy: 0.367 local terms energy: -155.610112 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -24.601 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -785.565226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.565226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.565226 (E_RNA) where: Base-Base interactions energy: -544.350 where: short stacking energy: -245.505 Base-Backbone interact. energy: -0.093 local terms energy: -241.122614 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -782.314854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.314854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.314854 (E_RNA) where: Base-Base interactions energy: -528.831 where: short stacking energy: -232.923 Base-Backbone interact. energy: 0.518 local terms energy: -254.001683 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -72.736 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -757.099169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.099169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.099169 (E_RNA) where: Base-Base interactions energy: -511.135 where: short stacking energy: -234.961 Base-Backbone interact. energy: -0.289 local terms energy: -245.675102 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -63.090 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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -753.608975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.608975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.608975 (E_RNA) where: Base-Base interactions energy: -515.363 where: short stacking energy: -207.072 Base-Backbone interact. energy: 0.419 local terms energy: -238.664797 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -663.296036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.296036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.296036 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -202.847 Base-Backbone interact. energy: -0.113 local terms energy: -219.154051 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -601.022820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022820 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -185.136 Base-Backbone interact. energy: -1.492 local terms energy: -189.442509 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -581.403457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.403457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.403457 (E_RNA) where: Base-Base interactions energy: -394.215 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.463 local terms energy: -186.726231 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -443.222698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.222698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.222698 (E_RNA) where: Base-Base interactions energy: -265.740 where: short stacking energy: -142.781 Base-Backbone interact. energy: -1.888 local terms energy: -175.594427 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -344.772330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.772330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.772330 (E_RNA) where: Base-Base interactions energy: -193.075 where: short stacking energy: -108.889 Base-Backbone interact. energy: 2.204 local terms energy: -153.901430 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -312.625414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.625414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.625414 (E_RNA) where: Base-Base interactions energy: -172.441 where: short stacking energy: -93.162 Base-Backbone interact. energy: 0.145 local terms energy: -140.329436 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -9.246 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -793.179910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.179910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.179910 (E_RNA) where: Base-Base interactions energy: -542.707 where: short stacking energy: -226.095 Base-Backbone interact. energy: -1.120 local terms energy: -249.352587 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -64.963 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: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -776.350453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.350453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.350453 (E_RNA) where: Base-Base interactions energy: -525.784 where: short stacking energy: -223.190 Base-Backbone interact. energy: 0.986 local terms energy: -251.552305 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -68.076 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -730.031612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.031612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.031612 (E_RNA) where: Base-Base interactions energy: -506.577 where: short stacking energy: -225.651 Base-Backbone interact. energy: -0.268 local terms energy: -223.186477 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -741.150276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.150276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.150276 (E_RNA) where: Base-Base interactions energy: -498.210 where: short stacking energy: -215.950 Base-Backbone interact. energy: -1.552 local terms energy: -241.389131 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -660.517191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.517191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.517191 (E_RNA) where: Base-Base interactions energy: -457.463 where: short stacking energy: -194.749 Base-Backbone interact. energy: -1.793 local terms energy: -201.261050 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -612.342566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.342566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.342566 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -182.139 Base-Backbone interact. energy: -1.494 local terms energy: -204.047337 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -597.278186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278186 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -184.785 Base-Backbone interact. energy: -1.078 local terms energy: -194.298551 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -409.414055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.414055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.414055 (E_RNA) where: Base-Base interactions energy: -263.002 where: short stacking energy: -130.397 Base-Backbone interact. energy: 2.113 local terms energy: -148.524608 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -342.425625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.425625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.425625 (E_RNA) where: Base-Base interactions energy: -206.464 where: short stacking energy: -105.394 Base-Backbone interact. energy: 0.832 local terms energy: -136.793830 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -298.596715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.596715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.596715 (E_RNA) where: Base-Base interactions energy: -156.387 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.741 local terms energy: -141.468111 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -798.405142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.405142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.405142 (E_RNA) where: Base-Base interactions energy: -549.852 where: short stacking energy: -237.529 Base-Backbone interact. energy: 0.158 local terms energy: -248.711488 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -71.006 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -748.828311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.828311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.828311 (E_RNA) where: Base-Base interactions energy: -515.605 where: short stacking energy: -232.975 Base-Backbone interact. energy: 0.252 local terms energy: -233.475966 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -773.074549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.074549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.074549 (E_RNA) where: Base-Base interactions energy: -536.303 where: short stacking energy: -233.525 Base-Backbone interact. energy: -0.784 local terms energy: -235.987548 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -67.682 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -735.926268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.926268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.926268 (E_RNA) where: Base-Base interactions energy: -511.668 where: short stacking energy: -218.042 Base-Backbone interact. energy: -0.473 local terms energy: -223.785287 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -640.875042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.875042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.875042 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -186.550 Base-Backbone interact. energy: -0.212 local terms energy: -191.065827 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -43.043 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -592.722760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722760 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -182.147 Base-Backbone interact. energy: 0.032 local terms energy: -180.293324 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -29.180 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -574.213056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213056 (E_RNA) where: Base-Base interactions energy: -381.745 where: short stacking energy: -179.177 Base-Backbone interact. energy: 1.722 local terms energy: -194.189810 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -427.148116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.148116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.148116 (E_RNA) where: Base-Base interactions energy: -237.771 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.973 local terms energy: -188.404146 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -30.135 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: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -383.059463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.059463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.059463 (E_RNA) where: Base-Base interactions energy: -247.683 where: short stacking energy: -119.021 Base-Backbone interact. energy: -1.085 local terms energy: -134.290719 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -293.858833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.858833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.858833 (E_RNA) where: Base-Base interactions energy: -164.945 where: short stacking energy: -97.892 Base-Backbone interact. energy: -1.462 local terms energy: -127.451651 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -812.720626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.720626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.720626 (E_RNA) where: Base-Base interactions energy: -572.014 where: short stacking energy: -249.314 Base-Backbone interact. energy: 0.803 local terms energy: -241.509677 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -746.324290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.324290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.324290 (E_RNA) where: Base-Base interactions energy: -507.432 where: short stacking energy: -236.635 Base-Backbone interact. energy: -0.048 local terms energy: -238.844628 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -67.904 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -764.301960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.301960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.301960 (E_RNA) where: Base-Base interactions energy: -529.828 where: short stacking energy: -214.611 Base-Backbone interact. energy: -0.711 local terms energy: -233.762845 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -734.942587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.942587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.942587 (E_RNA) where: Base-Base interactions energy: -506.144 where: short stacking energy: -218.870 Base-Backbone interact. energy: -0.744 local terms energy: -228.055459 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -616.323649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.323649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.323649 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -183.793 Base-Backbone interact. energy: -1.132 local terms energy: -203.866068 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -642.502009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.502009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.502009 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.906 local terms energy: -207.064771 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -38.116 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -598.487638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487638 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -186.663 Base-Backbone interact. energy: -1.570 local terms energy: -192.577279 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -442.161856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.161856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.161856 (E_RNA) where: Base-Base interactions energy: -269.342 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.657 local terms energy: -172.162825 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -329.591165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.591165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.591165 (E_RNA) where: Base-Base interactions energy: -194.324 where: short stacking energy: -110.039 Base-Backbone interact. energy: 0.859 local terms energy: -136.126572 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -337.444069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.444069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.444069 (E_RNA) where: Base-Base interactions energy: -185.857 where: short stacking energy: -97.651 Base-Backbone interact. energy: -2.319 local terms energy: -149.268214 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -794.498177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.498177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.498177 (E_RNA) where: Base-Base interactions energy: -544.332 where: short stacking energy: -237.650 Base-Backbone interact. energy: -0.530 local terms energy: -249.635989 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -780.630769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.630769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.630769 (E_RNA) where: Base-Base interactions energy: -545.750 where: short stacking energy: -233.084 Base-Backbone interact. energy: -0.531 local terms energy: -234.349495 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -721.566767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.566767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.566767 (E_RNA) where: Base-Base interactions energy: -494.279 where: short stacking energy: -219.746 Base-Backbone interact. energy: 0.009 local terms energy: -227.296449 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -55.070 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -729.800694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.800694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.800694 (E_RNA) where: Base-Base interactions energy: -485.784 where: short stacking energy: -214.931 Base-Backbone interact. energy: 0.226 local terms energy: -244.242470 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -612.754171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.754171 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -185.899 Base-Backbone interact. energy: 0.005 local terms energy: -206.525144 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -630.356629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.356629 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.572 local terms energy: -199.360966 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -39.376 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -543.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288052 (E_RNA) where: Base-Base interactions energy: -344.786 where: short stacking energy: -166.256 Base-Backbone interact. energy: 0.305 local terms energy: -198.807836 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -45.068 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -412.884106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.884106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.884106 (E_RNA) where: Base-Base interactions energy: -250.716 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.378 local terms energy: -161.790868 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -324.408231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.408231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.408231 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.462 local terms energy: -138.020328 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -346.798213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.798213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.798213 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -111.860 Base-Backbone interact. energy: 1.193 local terms energy: -149.976527 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -794.659078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.659078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.659078 (E_RNA) where: Base-Base interactions energy: -558.104 where: short stacking energy: -242.465 Base-Backbone interact. energy: 1.833 local terms energy: -238.388714 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -764.684027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.684027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.684027 (E_RNA) where: Base-Base interactions energy: -530.477 where: short stacking energy: -210.252 Base-Backbone interact. energy: -0.957 local terms energy: -233.250433 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -749.346371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.346371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.346371 (E_RNA) where: Base-Base interactions energy: -519.692 where: short stacking energy: -234.628 Base-Backbone interact. energy: -0.603 local terms energy: -229.051366 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -743.880492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.880492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.880492 (E_RNA) where: Base-Base interactions energy: -523.000 where: short stacking energy: -232.194 Base-Backbone interact. energy: 1.474 local terms energy: -222.354038 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -659.138762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.138762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.138762 (E_RNA) where: Base-Base interactions energy: -468.573 where: short stacking energy: -193.975 Base-Backbone interact. energy: -0.676 local terms energy: -189.889679 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -602.785811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.785811 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -183.385 Base-Backbone interact. energy: 0.534 local terms energy: -194.904085 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -569.109592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109592 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -165.229 Base-Backbone interact. energy: 0.496 local terms energy: -194.118548 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -437.959981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.959981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.959981 (E_RNA) where: Base-Base interactions energy: -276.658 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.935 local terms energy: -160.366588 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -25.598 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -349.185518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.185518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.185518 (E_RNA) where: Base-Base interactions energy: -206.374 where: short stacking energy: -109.919 Base-Backbone interact. energy: 1.848 local terms energy: -144.658819 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -337.872211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.872211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.872211 (E_RNA) where: Base-Base interactions energy: -198.436 where: short stacking energy: -119.474 Base-Backbone interact. energy: -1.019 local terms energy: -138.417614 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -794.494995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.494995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.494995 (E_RNA) where: Base-Base interactions energy: -552.038 where: short stacking energy: -236.300 Base-Backbone interact. energy: -0.813 local terms energy: -241.643830 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -787.292146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.292146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.292146 (E_RNA) where: Base-Base interactions energy: -544.377 where: short stacking energy: -233.386 Base-Backbone interact. energy: -0.421 local terms energy: -242.493931 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -747.998852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.998852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.998852 (E_RNA) where: Base-Base interactions energy: -518.770 where: short stacking energy: -234.618 Base-Backbone interact. energy: -0.301 local terms energy: -228.927863 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -60.907 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -735.530344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.530344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.530344 (E_RNA) where: Base-Base interactions energy: -508.783 where: short stacking energy: -209.025 Base-Backbone interact. energy: -0.672 local terms energy: -226.076009 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -60.732 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -661.079897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.079897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.079897 (E_RNA) where: Base-Base interactions energy: -447.745 where: short stacking energy: -177.185 Base-Backbone interact. energy: -1.244 local terms energy: -212.090680 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -623.568287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.568287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.568287 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -196.362 Base-Backbone interact. energy: -0.938 local terms energy: -201.961269 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -29.707 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -615.142785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.142785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142785 (E_RNA) where: Base-Base interactions energy: -401.553 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.880 local terms energy: -212.709432 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -427.753009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.753009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.753009 (E_RNA) where: Base-Base interactions energy: -268.742 where: short stacking energy: -136.259 Base-Backbone interact. energy: -1.008 local terms energy: -158.003006 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -425.414491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.414491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.414491 (E_RNA) where: Base-Base interactions energy: -273.301 where: short stacking energy: -132.007 Base-Backbone interact. energy: 1.235 local terms energy: -153.348388 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -336.136978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.136978 (E_RNA) where: Base-Base interactions energy: -187.523 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.755 local terms energy: -147.858751 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -801.808316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.808316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.808316 (E_RNA) where: Base-Base interactions energy: -554.138 where: short stacking energy: -243.514 Base-Backbone interact. energy: -2.403 local terms energy: -245.267864 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -761.360351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.360351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.360351 (E_RNA) where: Base-Base interactions energy: -546.538 where: short stacking energy: -231.260 Base-Backbone interact. energy: -0.314 local terms energy: -214.507941 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -61.797 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: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -740.815250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.815250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.815250 (E_RNA) where: Base-Base interactions energy: -511.027 where: short stacking energy: -219.485 Base-Backbone interact. energy: -0.591 local terms energy: -229.197202 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -733.576872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.576872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.576872 (E_RNA) where: Base-Base interactions energy: -516.558 where: short stacking energy: -215.804 Base-Backbone interact. energy: 0.659 local terms energy: -217.677920 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -53.924 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -674.093742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.093742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.093742 (E_RNA) where: Base-Base interactions energy: -470.125 where: short stacking energy: -181.802 Base-Backbone interact. energy: -1.247 local terms energy: -202.722302 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -632.424439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.424439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.424439 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -190.013 Base-Backbone interact. energy: -2.241 local terms energy: -192.732168 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -586.904324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904324 (E_RNA) where: Base-Base interactions energy: -405.672 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.112 local terms energy: -181.120299 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -425.167901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.167901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.167901 (E_RNA) where: Base-Base interactions energy: -261.986 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.935 local terms energy: -162.246014 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -414.311821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.311821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.311821 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -110.923 Base-Backbone interact. energy: 1.238 local terms energy: -162.326870 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -16.776 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -323.302660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.302660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.302660 (E_RNA) where: Base-Base interactions energy: -176.548 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.619 local terms energy: -146.135156 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -802.003409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.003409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.003409 (E_RNA) where: Base-Base interactions energy: -559.136 where: short stacking energy: -242.234 Base-Backbone interact. energy: -0.056 local terms energy: -242.811693 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -786.603202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.603202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.603202 (E_RNA) where: Base-Base interactions energy: -558.087 where: short stacking energy: -224.371 Base-Backbone interact. energy: -0.956 local terms energy: -227.560623 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -737.681755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.681755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.681755 (E_RNA) where: Base-Base interactions energy: -520.187 where: short stacking energy: -220.337 Base-Backbone interact. energy: -1.130 local terms energy: -216.365133 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -56.550 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -726.301609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.301609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.301609 (E_RNA) where: Base-Base interactions energy: -515.072 where: short stacking energy: -198.071 Base-Backbone interact. energy: -0.556 local terms energy: -210.673208 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -60.839 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -690.528192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.528192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.528192 (E_RNA) where: Base-Base interactions energy: -486.468 where: short stacking energy: -206.039 Base-Backbone interact. energy: -0.578 local terms energy: -203.482551 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -614.185521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.185521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.185521 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -195.034 Base-Backbone interact. energy: -0.810 local terms energy: -190.212892 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -574.425094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425094 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.641 local terms energy: -174.073216 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -32.260 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -424.787602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.787602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.787602 (E_RNA) where: Base-Base interactions energy: -255.454 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.710 local terms energy: -168.623655 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -22.907 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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -410.173472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.173472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.173472 (E_RNA) where: Base-Base interactions energy: -244.693 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.624 local terms energy: -164.855779 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -329.068076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.068076 (E_RNA) where: Base-Base interactions energy: -168.521 where: short stacking energy: -89.083 Base-Backbone interact. energy: -0.878 local terms energy: -159.669938 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -10.637 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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -803.258179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.258179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.258179 (E_RNA) where: Base-Base interactions energy: -569.099 where: short stacking energy: -246.041 Base-Backbone interact. energy: 2.519 local terms energy: -236.678476 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -786.183686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.183686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.183686 (E_RNA) where: Base-Base interactions energy: -555.998 where: short stacking energy: -232.453 Base-Backbone interact. energy: 0.564 local terms energy: -230.750249 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -66.576 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -733.453366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.453366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.453366 (E_RNA) where: Base-Base interactions energy: -506.778 where: short stacking energy: -217.874 Base-Backbone interact. energy: -0.534 local terms energy: -226.141776 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -60.475 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -726.274525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.274525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.274525 (E_RNA) where: Base-Base interactions energy: -512.076 where: short stacking energy: -205.643 Base-Backbone interact. energy: -0.570 local terms energy: -213.629286 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -51.969 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -705.206333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.206333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.206333 (E_RNA) where: Base-Base interactions energy: -480.634 where: short stacking energy: -212.951 Base-Backbone interact. energy: -1.314 local terms energy: -223.258806 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -53.767 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -601.394801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394801 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -193.466 Base-Backbone interact. energy: 0.341 local terms energy: -195.375741 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -584.399822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.399822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399822 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -189.488 Base-Backbone interact. energy: 0.223 local terms energy: -176.937313 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -428.480082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.480082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.480082 (E_RNA) where: Base-Base interactions energy: -271.248 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.660 local terms energy: -156.571856 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -26.077 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -448.922399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.922399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.922399 (E_RNA) where: Base-Base interactions energy: -288.742 where: short stacking energy: -138.836 Base-Backbone interact. energy: 0.062 local terms energy: -160.242420 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -316.230753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.230753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.230753 (E_RNA) where: Base-Base interactions energy: -187.387 where: short stacking energy: -94.043 Base-Backbone interact. energy: -1.373 local terms energy: -127.470385 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -801.551493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.551493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.551493 (E_RNA) where: Base-Base interactions energy: -550.427 where: short stacking energy: -234.920 Base-Backbone interact. energy: -1.335 local terms energy: -249.789041 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -70.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -777.428342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.428342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.428342 (E_RNA) where: Base-Base interactions energy: -544.009 where: short stacking energy: -228.838 Base-Backbone interact. energy: -0.488 local terms energy: -232.931622 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -747.540338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.540338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.540338 (E_RNA) where: Base-Base interactions energy: -527.605 where: short stacking energy: -228.435 Base-Backbone interact. energy: -0.171 local terms energy: -219.764126 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -70.158 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -749.503324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.503324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.503324 (E_RNA) where: Base-Base interactions energy: -532.912 where: short stacking energy: -225.936 Base-Backbone interact. energy: 0.283 local terms energy: -216.874368 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -60.873 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -672.344444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.344444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.344444 (E_RNA) where: Base-Base interactions energy: -461.723 where: short stacking energy: -193.094 Base-Backbone interact. energy: 2.246 local terms energy: -212.867132 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -51.290 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -548.205637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205637 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -189.452 Base-Backbone interact. energy: 0.353 local terms energy: -185.449649 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -53.148 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -596.434103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.434103 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -183.414 Base-Backbone interact. energy: -0.764 local terms energy: -189.979158 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -427.508562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.508562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.508562 (E_RNA) where: Base-Base interactions energy: -275.783 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.776 local terms energy: -150.949170 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -417.846839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.846839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.846839 (E_RNA) where: Base-Base interactions energy: -285.058 where: short stacking energy: -135.033 Base-Backbone interact. energy: 1.910 local terms energy: -134.699135 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -12.470 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -316.392200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.392200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.392200 (E_RNA) where: Base-Base interactions energy: -160.851 where: short stacking energy: -91.106 Base-Backbone interact. energy: -0.653 local terms energy: -154.888379 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -793.281444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.281444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.281444 (E_RNA) where: Base-Base interactions energy: -548.517 where: short stacking energy: -240.563 Base-Backbone interact. energy: -1.009 local terms energy: -243.755853 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -38.997 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: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -768.265929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.265929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.265929 (E_RNA) where: Base-Base interactions energy: -534.456 where: short stacking energy: -231.130 Base-Backbone interact. energy: -0.210 local terms energy: -233.599504 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -754.980152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.980152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.980152 (E_RNA) where: Base-Base interactions energy: -534.941 where: short stacking energy: -215.855 Base-Backbone interact. energy: -0.473 local terms energy: -219.566610 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -61.170 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -719.287462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.287462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.287462 (E_RNA) where: Base-Base interactions energy: -511.332 where: short stacking energy: -210.528 Base-Backbone interact. energy: -2.344 local terms energy: -205.611583 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -56.630 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -674.769157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.769157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.769157 (E_RNA) where: Base-Base interactions energy: -473.065 where: short stacking energy: -192.840 Base-Backbone interact. energy: -0.207 local terms energy: -201.497365 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -588.942524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.942524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.942524 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -178.531 Base-Backbone interact. energy: -0.787 local terms energy: -209.357002 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -596.754526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754526 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -182.226 Base-Backbone interact. energy: -1.485 local terms energy: -183.325263 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -444.876833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.876833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.876833 (E_RNA) where: Base-Base interactions energy: -288.851 where: short stacking energy: -123.502 Base-Backbone interact. energy: -1.246 local terms energy: -154.779708 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -16.077 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -430.154503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.154503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.154503 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.290 local terms energy: -165.025265 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -326.019119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.019119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019119 (E_RNA) where: Base-Base interactions energy: -183.440 where: short stacking energy: -103.289 Base-Backbone interact. energy: 0.060 local terms energy: -142.639483 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -18.100 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -797.218949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.218949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.218949 (E_RNA) where: Base-Base interactions energy: -547.573 where: short stacking energy: -242.131 Base-Backbone interact. energy: -0.273 local terms energy: -249.372894 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -67.998 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: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -794.169520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.169520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.169520 (E_RNA) where: Base-Base interactions energy: -567.992 where: short stacking energy: -239.475 Base-Backbone interact. energy: -0.792 local terms energy: -225.385512 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -63.027 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -753.129216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.129216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.129216 (E_RNA) where: Base-Base interactions energy: -519.593 where: short stacking energy: -219.323 Base-Backbone interact. energy: -0.703 local terms energy: -232.832713 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -728.026951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.026951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.026951 (E_RNA) where: Base-Base interactions energy: -503.924 where: short stacking energy: -241.909 Base-Backbone interact. energy: -2.384 local terms energy: -221.719224 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -67.107 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -649.859854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.859854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.859854 (E_RNA) where: Base-Base interactions energy: -456.541 where: short stacking energy: -197.386 Base-Backbone interact. energy: -0.096 local terms energy: -193.222855 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -43.188 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -645.394120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.394120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.394120 (E_RNA) where: Base-Base interactions energy: -454.039 where: short stacking energy: -211.530 Base-Backbone interact. energy: -0.471 local terms energy: -190.884123 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -560.468428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.468428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.468428 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -168.950 Base-Backbone interact. energy: 1.065 local terms energy: -172.257256 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -442.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.453911 (E_RNA) where: Base-Base interactions energy: -280.749 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.570 local terms energy: -161.134912 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -28.647 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: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -441.305556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.305556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.305556 (E_RNA) where: Base-Base interactions energy: -306.079 where: short stacking energy: -140.064 Base-Backbone interact. energy: 1.804 local terms energy: -137.031042 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -339.105028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.105028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.105028 (E_RNA) where: Base-Base interactions energy: -192.516 where: short stacking energy: -103.818 Base-Backbone interact. energy: -1.160 local terms energy: -145.429247 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -15.281 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -807.099352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.099352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.099352 (E_RNA) where: Base-Base interactions energy: -559.228 where: short stacking energy: -243.654 Base-Backbone interact. energy: -1.202 local terms energy: -246.668894 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -780.809315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.809315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.809315 (E_RNA) where: Base-Base interactions energy: -546.161 where: short stacking energy: -234.334 Base-Backbone interact. energy: 0.101 local terms energy: -234.749255 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -41.475 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -754.482435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.482435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.482435 (E_RNA) where: Base-Base interactions energy: -522.425 where: short stacking energy: -217.909 Base-Backbone interact. energy: -1.393 local terms energy: -230.664498 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -730.544270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.544270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.544270 (E_RNA) where: Base-Base interactions energy: -517.154 where: short stacking energy: -214.408 Base-Backbone interact. energy: 0.123 local terms energy: -213.513328 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -52.767 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -658.056019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.056019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.056019 (E_RNA) where: Base-Base interactions energy: -461.505 where: short stacking energy: -197.158 Base-Backbone interact. energy: -0.325 local terms energy: -196.226394 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -642.009498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.009498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.009498 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -184.768 Base-Backbone interact. energy: 0.244 local terms energy: -200.610248 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -590.560525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560525 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -189.406 Base-Backbone interact. energy: 0.132 local terms energy: -200.109079 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -57.643 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -438.258866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.258866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.258866 (E_RNA) where: Base-Base interactions energy: -289.144 where: short stacking energy: -134.100 Base-Backbone interact. energy: -1.034 local terms energy: -148.081069 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -437.280325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.280325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.280325 (E_RNA) where: Base-Base interactions energy: -273.208 where: short stacking energy: -125.914 Base-Backbone interact. energy: 0.626 local terms energy: -164.698349 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -340.101459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.101459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.101459 (E_RNA) where: Base-Base interactions energy: -194.507 where: short stacking energy: -102.472 Base-Backbone interact. energy: -0.640 local terms energy: -144.954495 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -10.709 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -801.390923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.390923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.390923 (E_RNA) where: Base-Base interactions energy: -562.333 where: short stacking energy: -239.991 Base-Backbone interact. energy: -1.020 local terms energy: -238.037932 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -71.472 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -781.571858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.571858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.571858 (E_RNA) where: Base-Base interactions energy: -544.596 where: short stacking energy: -242.616 Base-Backbone interact. energy: -0.208 local terms energy: -236.767722 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -64.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -754.850335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.850335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.850335 (E_RNA) where: Base-Base interactions energy: -519.404 where: short stacking energy: -220.283 Base-Backbone interact. energy: -0.932 local terms energy: -234.514193 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -721.147734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.147734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.147734 (E_RNA) where: Base-Base interactions energy: -493.546 where: short stacking energy: -214.749 Base-Backbone interact. energy: -2.445 local terms energy: -225.156954 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -53.794 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -663.834890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.834890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.834890 (E_RNA) where: Base-Base interactions energy: -457.061 where: short stacking energy: -199.900 Base-Backbone interact. energy: -0.556 local terms energy: -206.217747 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -55.043 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: 155 Temperature: 1.150000 Total energy: -655.038390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.038390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.038390 (E_RNA) where: Base-Base interactions energy: -456.948 where: short stacking energy: -182.315 Base-Backbone interact. energy: 3.077 local terms energy: -201.166800 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -38.636 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -590.892922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892922 (E_RNA) where: Base-Base interactions energy: -381.867 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.746 local terms energy: -208.279588 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.031 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: 155 Temperature: 1.250000 Total energy: -414.420706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.420706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.420706 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -116.861 Base-Backbone interact. energy: 0.766 local terms energy: -154.145398 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -421.759273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.759273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.759273 (E_RNA) where: Base-Base interactions energy: -265.344 where: short stacking energy: -131.980 Base-Backbone interact. energy: -0.657 local terms energy: -155.758381 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -25.429 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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -326.239712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.239712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.239712 (E_RNA) where: Base-Base interactions energy: -175.911 where: short stacking energy: -90.045 Base-Backbone interact. energy: -0.659 local terms energy: -149.670416 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -12.836 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -798.402793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.402793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.402793 (E_RNA) where: Base-Base interactions energy: -559.298 where: short stacking energy: -234.903 Base-Backbone interact. energy: -0.603 local terms energy: -238.501067 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -69.271 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -782.369676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.369676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.369676 (E_RNA) where: Base-Base interactions energy: -534.494 where: short stacking energy: -229.504 Base-Backbone interact. energy: -0.572 local terms energy: -247.304420 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -74.896 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -754.327362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.327362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.327362 (E_RNA) where: Base-Base interactions energy: -519.342 where: short stacking energy: -223.854 Base-Backbone interact. energy: -1.926 local terms energy: -233.059356 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -68.617 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -709.788175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.788175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.788175 (E_RNA) where: Base-Base interactions energy: -495.372 where: short stacking energy: -223.374 Base-Backbone interact. energy: -1.132 local terms energy: -213.284476 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -641.767550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.767550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.767550 (E_RNA) where: Base-Base interactions energy: -464.802 where: short stacking energy: -201.921 Base-Backbone interact. energy: -0.307 local terms energy: -176.659366 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -628.059155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.059155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.059155 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.443 local terms energy: -200.258388 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -591.004542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004542 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -167.356 Base-Backbone interact. energy: -1.260 local terms energy: -199.569819 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -433.005014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.005014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.005014 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.674 local terms energy: -153.643989 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -385.153405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.153405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.153405 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -104.947 Base-Backbone interact. energy: -0.911 local terms energy: -126.857339 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -306.131823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.131823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.131823 (E_RNA) where: Base-Base interactions energy: -177.466 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.925 local terms energy: -127.740525 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -809.669097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.669097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.669097 (E_RNA) where: Base-Base interactions energy: -566.631 where: short stacking energy: -247.045 Base-Backbone interact. energy: 2.431 local terms energy: -245.469158 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -68.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -779.861578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.861578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.861578 (E_RNA) where: Base-Base interactions energy: -554.569 where: short stacking energy: -241.626 Base-Backbone interact. energy: -0.037 local terms energy: -225.255379 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -67.242 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: 157 Temperature: 1.000000 Total energy: -756.870602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.870602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.870602 (E_RNA) where: Base-Base interactions energy: -511.222 where: short stacking energy: -213.784 Base-Backbone interact. energy: 0.356 local terms energy: -246.004501 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -712.519014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.519014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.519014 (E_RNA) where: Base-Base interactions energy: -492.027 where: short stacking energy: -213.784 Base-Backbone interact. energy: -0.265 local terms energy: -220.226884 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -61.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -655.597403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.597403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.597403 (E_RNA) where: Base-Base interactions energy: -454.281 where: short stacking energy: -203.893 Base-Backbone interact. energy: 1.159 local terms energy: -202.475523 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -54.545 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -619.316885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.316885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.316885 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -184.945 Base-Backbone interact. energy: -0.415 local terms energy: -206.268470 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -573.700900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.700900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700900 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.252 local terms energy: -199.553742 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -30.334 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -405.728306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.728306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.728306 (E_RNA) where: Base-Base interactions energy: -245.013 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.579 local terms energy: -160.136436 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -28.015 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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -394.900409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.900409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.900409 (E_RNA) where: Base-Base interactions energy: -235.683 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.499 local terms energy: -158.718889 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -304.747994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.747994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.747994 (E_RNA) where: Base-Base interactions energy: -185.447 where: short stacking energy: -109.551 Base-Backbone interact. energy: 5.594 local terms energy: -124.895133 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -7.440 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -800.020073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.020073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.020073 (E_RNA) where: Base-Base interactions energy: -558.197 where: short stacking energy: -234.853 Base-Backbone interact. energy: -0.464 local terms energy: -241.358583 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -68.932 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -783.044905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.044905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.044905 (E_RNA) where: Base-Base interactions energy: -554.534 where: short stacking energy: -236.833 Base-Backbone interact. energy: -1.196 local terms energy: -227.315077 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -27.766 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -761.495327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.495327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.495327 (E_RNA) where: Base-Base interactions energy: -533.256 where: short stacking energy: -233.787 Base-Backbone interact. energy: -0.198 local terms energy: -228.041016 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -64.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -722.123016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.123016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.123016 (E_RNA) where: Base-Base interactions energy: -482.133 where: short stacking energy: -208.010 Base-Backbone interact. energy: -0.295 local terms energy: -239.695329 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -648.670122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.670122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.670122 (E_RNA) where: Base-Base interactions energy: -459.384 where: short stacking energy: -193.522 Base-Backbone interact. energy: -1.279 local terms energy: -188.006672 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -633.640914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.640914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.640914 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -187.940 Base-Backbone interact. energy: 3.195 local terms energy: -207.456224 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -579.025176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025176 (E_RNA) where: Base-Base interactions energy: -373.507 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.659 local terms energy: -204.859269 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -411.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.640078 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -141.165 Base-Backbone interact. energy: 0.626 local terms energy: -161.290212 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -421.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.634337 (E_RNA) where: Base-Base interactions energy: -267.948 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.294 local terms energy: -153.393068 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -311.333450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.333450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.333450 (E_RNA) where: Base-Base interactions energy: -170.297 where: short stacking energy: -80.497 Base-Backbone interact. energy: -0.738 local terms energy: -140.298435 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -29.638 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -806.377773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.377773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.377773 (E_RNA) where: Base-Base interactions energy: -561.903 where: short stacking energy: -242.059 Base-Backbone interact. energy: -0.987 local terms energy: -243.488195 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -773.957591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.957591 (E_RNA) where: Base-Base interactions energy: -532.890 where: short stacking energy: -227.226 Base-Backbone interact. energy: 1.065 local terms energy: -242.132519 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -756.292249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.292249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.292249 (E_RNA) where: Base-Base interactions energy: -537.613 where: short stacking energy: -221.836 Base-Backbone interact. energy: -0.847 local terms energy: -217.832630 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -26.745 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -722.318091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.318091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.318091 (E_RNA) where: Base-Base interactions energy: -493.600 where: short stacking energy: -222.084 Base-Backbone interact. energy: -0.304 local terms energy: -228.414537 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -67.700 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -677.269085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.269085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.269085 (E_RNA) where: Base-Base interactions energy: -464.275 where: short stacking energy: -196.300 Base-Backbone interact. energy: -0.750 local terms energy: -212.243714 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -650.909109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.909109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.909109 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -196.669 Base-Backbone interact. energy: 0.179 local terms energy: -214.515831 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -573.080749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.080749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.080749 (E_RNA) where: Base-Base interactions energy: -391.332 where: short stacking energy: -172.285 Base-Backbone interact. energy: -1.368 local terms energy: -180.380199 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -38.562 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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -435.783284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.783284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.783284 (E_RNA) where: Base-Base interactions energy: -275.850 where: short stacking energy: -136.993 Base-Backbone interact. energy: -1.502 local terms energy: -158.430653 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -409.674095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.674095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.674095 (E_RNA) where: Base-Base interactions energy: -244.588 where: short stacking energy: -119.791 Base-Backbone interact. energy: -0.941 local terms energy: -164.144318 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -21.180 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -314.948350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.948350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.948350 (E_RNA) where: Base-Base interactions energy: -186.624 where: short stacking energy: -96.164 Base-Backbone interact. energy: 4.761 local terms energy: -133.085236 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -808.483160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.483160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.483160 (E_RNA) where: Base-Base interactions energy: -578.282 where: short stacking energy: -236.120 Base-Backbone interact. energy: -1.299 local terms energy: -228.901936 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -65.102 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: 160 Temperature: 0.950000 Total energy: -784.563197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.563197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.563197 (E_RNA) where: Base-Base interactions energy: -537.794 where: short stacking energy: -222.526 Base-Backbone interact. energy: -1.038 local terms energy: -245.731102 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -756.320065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.320065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.320065 (E_RNA) where: Base-Base interactions energy: -517.150 where: short stacking energy: -239.444 Base-Backbone interact. energy: -0.150 local terms energy: -239.020255 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -71.507 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -723.383867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.383867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.383867 (E_RNA) where: Base-Base interactions energy: -488.610 where: short stacking energy: -212.599 Base-Backbone interact. energy: -0.448 local terms energy: -234.325899 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -685.689120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.689120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.689120 (E_RNA) where: Base-Base interactions energy: -476.968 where: short stacking energy: -204.611 Base-Backbone interact. energy: -0.618 local terms energy: -208.103708 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -51.439 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -628.824890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.824890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.824890 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -169.791 Base-Backbone interact. energy: 1.436 local terms energy: -196.793788 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -577.903456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903456 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.133 local terms energy: -192.283136 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -46.209 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -427.030848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.030848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.030848 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -139.023 Base-Backbone interact. energy: 0.181 local terms energy: -163.482770 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -26.155 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -413.352873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.352873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.352873 (E_RNA) where: Base-Base interactions energy: -257.095 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.789 local terms energy: -155.469125 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -302.439687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.439687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.439687 (E_RNA) where: Base-Base interactions energy: -159.729 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.006 local terms energy: -142.705370 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -813.473695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.473695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.473695 (E_RNA) where: Base-Base interactions energy: -571.228 where: short stacking energy: -245.244 Base-Backbone interact. energy: 0.494 local terms energy: -242.738891 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -788.855590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.855590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.855590 (E_RNA) where: Base-Base interactions energy: -556.406 where: short stacking energy: -250.703 Base-Backbone interact. energy: -1.361 local terms energy: -231.088546 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -30.134 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -748.988389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.988389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.988389 (E_RNA) where: Base-Base interactions energy: -506.753 where: short stacking energy: -210.730 Base-Backbone interact. energy: 3.394 local terms energy: -245.629003 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -55.618 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -725.277950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.277950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.277950 (E_RNA) where: Base-Base interactions energy: -502.302 where: short stacking energy: -235.286 Base-Backbone interact. energy: -0.061 local terms energy: -222.914806 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -637.709224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.709224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.709224 (E_RNA) where: Base-Base interactions energy: -449.159 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.718 local terms energy: -187.832653 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -643.512846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.512846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.512846 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -194.709 Base-Backbone interact. energy: -0.842 local terms energy: -213.891302 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -552.422224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.422224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422224 (E_RNA) where: Base-Base interactions energy: -356.781 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.387 local terms energy: -195.253893 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -461.594948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.594948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.594948 (E_RNA) where: Base-Base interactions energy: -290.317 where: short stacking energy: -123.155 Base-Backbone interact. energy: 0.498 local terms energy: -171.775397 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -374.388220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.388220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.388220 (E_RNA) where: Base-Base interactions energy: -218.301 where: short stacking energy: -107.455 Base-Backbone interact. energy: -0.463 local terms energy: -155.624121 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -16.769 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -327.013414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.013414 (E_RNA) where: Base-Base interactions energy: -184.805 where: short stacking energy: -97.486 Base-Backbone interact. energy: -0.751 local terms energy: -141.457937 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -781.168267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.168267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.168267 (E_RNA) where: Base-Base interactions energy: -545.461 where: short stacking energy: -238.088 Base-Backbone interact. energy: -0.987 local terms energy: -234.719983 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -27.937 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: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -800.739842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.739842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.739842 (E_RNA) where: Base-Base interactions energy: -552.831 where: short stacking energy: -230.628 Base-Backbone interact. energy: 1.274 local terms energy: -249.183404 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -735.694003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.694003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.694003 (E_RNA) where: Base-Base interactions energy: -523.713 where: short stacking energy: -223.259 Base-Backbone interact. energy: -0.424 local terms energy: -211.557708 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -57.100 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -718.176796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.176796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.176796 (E_RNA) where: Base-Base interactions energy: -492.983 where: short stacking energy: -215.412 Base-Backbone interact. energy: -2.101 local terms energy: -223.092797 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -650.507186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.507186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.507186 (E_RNA) where: Base-Base interactions energy: -462.619 where: short stacking energy: -181.040 Base-Backbone interact. energy: -0.399 local terms energy: -187.489360 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -643.514985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.514985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.514985 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -186.212 Base-Backbone interact. energy: -0.912 local terms energy: -223.480651 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -508.644882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644882 (E_RNA) where: Base-Base interactions energy: -322.102 where: short stacking energy: -156.445 Base-Backbone interact. energy: 1.288 local terms energy: -187.830742 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -543.225153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.225153 (E_RNA) where: Base-Base interactions energy: -380.430 where: short stacking energy: -165.516 Base-Backbone interact. energy: 4.143 local terms energy: -166.938758 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -40.839 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -413.946736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.946736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.946736 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -126.621 Base-Backbone interact. energy: 1.647 local terms energy: -151.649713 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -347.676205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.676205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.676205 (E_RNA) where: Base-Base interactions energy: -200.441 where: short stacking energy: -96.016 Base-Backbone interact. energy: -1.100 local terms energy: -146.135184 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -20.832 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -792.925463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.925463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.925463 (E_RNA) where: Base-Base interactions energy: -558.216 where: short stacking energy: -238.583 Base-Backbone interact. energy: -0.759 local terms energy: -233.950121 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -29.014 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -779.043971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.043971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.043971 (E_RNA) where: Base-Base interactions energy: -545.227 where: short stacking energy: -238.000 Base-Backbone interact. energy: -0.501 local terms energy: -233.315568 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -63.584 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -758.292874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.292874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.292874 (E_RNA) where: Base-Base interactions energy: -526.112 where: short stacking energy: -224.672 Base-Backbone interact. energy: -0.847 local terms energy: -231.333929 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -66.720 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -726.517762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.517762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.517762 (E_RNA) where: Base-Base interactions energy: -497.690 where: short stacking energy: -222.769 Base-Backbone interact. energy: 1.390 local terms energy: -230.217576 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -62.531 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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -651.035954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.035954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.035954 (E_RNA) where: Base-Base interactions energy: -442.922 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.582 local terms energy: -207.531991 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -40.795 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -650.172805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.172805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.172805 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -194.546 Base-Backbone interact. energy: -0.651 local terms energy: -218.424162 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -59.251 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -511.288467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.288467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.288467 (E_RNA) where: Base-Base interactions energy: -330.862 where: short stacking energy: -155.575 Base-Backbone interact. energy: -1.384 local terms energy: -179.042160 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -37.490 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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -479.200757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.200757 (E_RNA) where: Base-Base interactions energy: -325.952 where: short stacking energy: -154.795 Base-Backbone interact. energy: -1.895 local terms energy: -151.353543 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -398.926483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.926483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.926483 (E_RNA) where: Base-Base interactions energy: -240.583 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.144 local terms energy: -158.198612 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -319.105362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.105362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.105362 (E_RNA) where: Base-Base interactions energy: -167.546 where: short stacking energy: -92.101 Base-Backbone interact. energy: -1.934 local terms energy: -149.625350 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -9.269 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -786.240088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.240088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.240088 (E_RNA) where: Base-Base interactions energy: -542.563 where: short stacking energy: -238.931 Base-Backbone interact. energy: -1.258 local terms energy: -242.418631 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -74.386 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -780.011269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.011269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.011269 (E_RNA) where: Base-Base interactions energy: -544.789 where: short stacking energy: -225.472 Base-Backbone interact. energy: -1.077 local terms energy: -234.144900 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -67.085 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: 164 Temperature: 1.000000 Total energy: -769.814828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.814828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.814828 (E_RNA) where: Base-Base interactions energy: -531.107 where: short stacking energy: -229.564 Base-Backbone interact. energy: -0.768 local terms energy: -237.939752 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -72.181 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -728.580007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.580007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.580007 (E_RNA) where: Base-Base interactions energy: -499.700 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.922 local terms energy: -227.958019 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -689.336039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.336039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.336039 (E_RNA) where: Base-Base interactions energy: -469.642 where: short stacking energy: -219.560 Base-Backbone interact. energy: -0.594 local terms energy: -219.099498 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -68.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -652.052460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.052460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.052460 (E_RNA) where: Base-Base interactions energy: -456.953 where: short stacking energy: -192.320 Base-Backbone interact. energy: -1.029 local terms energy: -194.070541 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -48.882 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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -566.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880426 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -163.928 Base-Backbone interact. energy: -1.147 local terms energy: -183.699605 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -484.486410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.486410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.486410 (E_RNA) where: Base-Base interactions energy: -309.173 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.864 local terms energy: -174.449136 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -412.169019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.169019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.169019 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.858 local terms energy: -155.486522 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -20.239 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -330.007433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.007433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.007433 (E_RNA) where: Base-Base interactions energy: -176.407 where: short stacking energy: -92.880 Base-Backbone interact. energy: 5.693 local terms energy: -159.293892 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -800.190531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.190531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.190531 (E_RNA) where: Base-Base interactions energy: -550.780 where: short stacking energy: -246.101 Base-Backbone interact. energy: -1.068 local terms energy: -248.342348 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -67.422 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -789.494680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.494680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.494680 (E_RNA) where: Base-Base interactions energy: -544.932 where: short stacking energy: -227.954 Base-Backbone interact. energy: -1.157 local terms energy: -243.405644 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -34.901 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -760.988972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.988972 (E_RNA) where: Base-Base interactions energy: -527.619 where: short stacking energy: -221.111 Base-Backbone interact. energy: -1.415 local terms energy: -231.955353 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -717.981603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.981603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.981603 (E_RNA) where: Base-Base interactions energy: -498.641 where: short stacking energy: -194.172 Base-Backbone interact. energy: -0.451 local terms energy: -218.889444 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -46.938 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -691.074338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.074338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.074338 (E_RNA) where: Base-Base interactions energy: -465.315 where: short stacking energy: -217.105 Base-Backbone interact. energy: -0.389 local terms energy: -225.370653 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -641.252366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.252366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.252366 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.478 local terms energy: -206.034261 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -552.765842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765842 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -188.355 Base-Backbone interact. energy: 1.537 local terms energy: -180.919279 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -512.072113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.072113 (E_RNA) where: Base-Base interactions energy: -335.298 where: short stacking energy: -154.790 Base-Backbone interact. energy: 0.253 local terms energy: -177.026942 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -37.166 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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -385.465500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.465500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.465500 (E_RNA) where: Base-Base interactions energy: -233.686 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.780 local terms energy: -150.999583 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -348.416535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.416535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.416535 (E_RNA) where: Base-Base interactions energy: -212.638 where: short stacking energy: -111.610 Base-Backbone interact. energy: 2.854 local terms energy: -138.632066 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -795.871715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.871715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.871715 (E_RNA) where: Base-Base interactions energy: -547.081 where: short stacking energy: -236.198 Base-Backbone interact. energy: -1.228 local terms energy: -247.563066 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -782.570323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.570323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.570323 (E_RNA) where: Base-Base interactions energy: -542.907 where: short stacking energy: -223.005 Base-Backbone interact. energy: -0.569 local terms energy: -239.094112 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -58.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -752.489266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.489266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.489266 (E_RNA) where: Base-Base interactions energy: -519.941 where: short stacking energy: -237.445 Base-Backbone interact. energy: -0.138 local terms energy: -232.411021 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -758.058698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.058698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.058698 (E_RNA) where: Base-Base interactions energy: -543.231 where: short stacking energy: -232.886 Base-Backbone interact. energy: -1.052 local terms energy: -213.775719 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -683.706800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.706800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.706800 (E_RNA) where: Base-Base interactions energy: -474.877 where: short stacking energy: -199.629 Base-Backbone interact. energy: -0.350 local terms energy: -208.480722 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -50.362 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -658.862801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.862801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.862801 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -202.008 Base-Backbone interact. energy: -1.285 local terms energy: -218.672234 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -55.671 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -551.461303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.461303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.461303 (E_RNA) where: Base-Base interactions energy: -362.590 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.414 local terms energy: -188.456487 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -516.459257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.459257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.459257 (E_RNA) where: Base-Base interactions energy: -347.756 where: short stacking energy: -137.380 Base-Backbone interact. energy: -0.635 local terms energy: -168.068424 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -401.918465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.918465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.918465 (E_RNA) where: Base-Base interactions energy: -252.046 where: short stacking energy: -117.672 Base-Backbone interact. energy: 3.429 local terms energy: -153.301314 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -18.144 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -352.270859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.270859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.270859 (E_RNA) where: Base-Base interactions energy: -198.110 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.318 local terms energy: -153.843190 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -810.965429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.965429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.965429 (E_RNA) where: Base-Base interactions energy: -561.345 where: short stacking energy: -240.703 Base-Backbone interact. energy: -0.890 local terms energy: -248.731049 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -761.050085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.050085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.050085 (E_RNA) where: Base-Base interactions energy: -528.015 where: short stacking energy: -225.945 Base-Backbone interact. energy: -0.559 local terms energy: -232.475893 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -58.173 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -750.701327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.701327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.701327 (E_RNA) where: Base-Base interactions energy: -534.757 where: short stacking energy: -218.846 Base-Backbone interact. energy: -0.507 local terms energy: -215.437032 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -763.456258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.456258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.456258 (E_RNA) where: Base-Base interactions energy: -530.731 where: short stacking energy: -231.407 Base-Backbone interact. energy: -1.067 local terms energy: -231.657612 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -68.088 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -676.808880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.808880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.808880 (E_RNA) where: Base-Base interactions energy: -482.032 where: short stacking energy: -196.092 Base-Backbone interact. energy: -0.208 local terms energy: -194.569582 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -49.486 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -638.834874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.834874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.834874 (E_RNA) where: Base-Base interactions energy: -448.217 where: short stacking energy: -189.105 Base-Backbone interact. energy: -1.010 local terms energy: -189.608059 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -536.968404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.968404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.968404 (E_RNA) where: Base-Base interactions energy: -355.989 where: short stacking energy: -159.925 Base-Backbone interact. energy: 0.407 local terms energy: -181.385950 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -520.478459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478459 (E_RNA) where: Base-Base interactions energy: -373.438 where: short stacking energy: -140.886 Base-Backbone interact. energy: -1.222 local terms energy: -145.818294 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -23.989 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -410.568041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.568041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.568041 (E_RNA) where: Base-Base interactions energy: -256.642 where: short stacking energy: -128.402 Base-Backbone interact. energy: -1.235 local terms energy: -152.690727 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -327.244699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.244699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.244699 (E_RNA) where: Base-Base interactions energy: -186.198 where: short stacking energy: -99.033 Base-Backbone interact. energy: 0.558 local terms energy: -141.604748 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -20.573 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -800.355990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.355990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.355990 (E_RNA) where: Base-Base interactions energy: -554.943 where: short stacking energy: -241.576 Base-Backbone interact. energy: -0.610 local terms energy: -244.803816 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -37.823 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -760.477082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.477082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.477082 (E_RNA) where: Base-Base interactions energy: -524.316 where: short stacking energy: -225.038 Base-Backbone interact. energy: -0.288 local terms energy: -235.873001 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -61.942 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -765.115910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.115910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.115910 (E_RNA) where: Base-Base interactions energy: -540.150 where: short stacking energy: -237.349 Base-Backbone interact. energy: -0.894 local terms energy: -224.071808 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -62.749 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -733.154636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.154636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.154636 (E_RNA) where: Base-Base interactions energy: -521.182 where: short stacking energy: -216.104 Base-Backbone interact. energy: 0.858 local terms energy: -212.830423 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -57.546 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -677.781037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.781037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.781037 (E_RNA) where: Base-Base interactions energy: -451.722 where: short stacking energy: -206.840 Base-Backbone interact. energy: -0.356 local terms energy: -225.702860 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -626.303895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.303895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.303895 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -177.424 Base-Backbone interact. energy: 1.600 local terms energy: -191.400702 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -39.649 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -577.974726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.974726 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -176.728 Base-Backbone interact. energy: 0.320 local terms energy: -165.684760 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -552.676201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.676201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676201 (E_RNA) where: Base-Base interactions energy: -368.462 where: short stacking energy: -154.784 Base-Backbone interact. energy: -1.096 local terms energy: -183.117631 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -40.002 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: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -363.844886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.844886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.844886 (E_RNA) where: Base-Base interactions energy: -224.025 where: short stacking energy: -106.464 Base-Backbone interact. energy: -0.475 local terms energy: -139.344290 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -14.234 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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -334.208189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.208189 (E_RNA) where: Base-Base interactions energy: -202.467 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.296 local terms energy: -131.444824 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -812.132334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.132334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.132334 (E_RNA) where: Base-Base interactions energy: -544.479 where: short stacking energy: -243.024 Base-Backbone interact. energy: -1.296 local terms energy: -266.357934 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -76.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -790.255223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.255223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.255223 (E_RNA) where: Base-Base interactions energy: -538.597 where: short stacking energy: -234.298 Base-Backbone interact. energy: -1.020 local terms energy: -250.638547 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -72.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -743.790823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.790823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.790823 (E_RNA) where: Base-Base interactions energy: -520.979 where: short stacking energy: -217.480 Base-Backbone interact. energy: -1.296 local terms energy: -221.515632 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -724.078340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.078340 (E_RNA) where: Base-Base interactions energy: -523.899 where: short stacking energy: -225.297 Base-Backbone interact. energy: -0.341 local terms energy: -199.838115 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -680.525890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.525890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.525890 (E_RNA) where: Base-Base interactions energy: -453.357 where: short stacking energy: -222.264 Base-Backbone interact. energy: -0.007 local terms energy: -227.162237 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -633.907560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.907560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.907560 (E_RNA) where: Base-Base interactions energy: -441.308 where: short stacking energy: -163.065 Base-Backbone interact. energy: -1.147 local terms energy: -191.452501 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -556.162526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.162526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162526 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -158.201 Base-Backbone interact. energy: 0.115 local terms energy: -189.293580 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -36.636 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -506.580121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.580121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.580121 (E_RNA) where: Base-Base interactions energy: -339.011 where: short stacking energy: -145.251 Base-Backbone interact. energy: -1.327 local terms energy: -166.241636 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -403.319109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.319109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.319109 (E_RNA) where: Base-Base interactions energy: -259.267 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.635 local terms energy: -143.416510 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -343.216494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.216494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.216494 (E_RNA) where: Base-Base interactions energy: -209.633 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.482 local terms energy: -133.101778 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -818.758123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.758123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.758123 (E_RNA) where: Base-Base interactions energy: -571.478 where: short stacking energy: -248.298 Base-Backbone interact. energy: -0.013 local terms energy: -247.267728 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -35.519 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -789.463296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.463296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.463296 (E_RNA) where: Base-Base interactions energy: -541.569 where: short stacking energy: -245.945 Base-Backbone interact. energy: 0.705 local terms energy: -248.599437 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -740.087375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.087375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.087375 (E_RNA) where: Base-Base interactions energy: -503.072 where: short stacking energy: -221.546 Base-Backbone interact. energy: 1.558 local terms energy: -238.573211 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -64.757 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -735.312438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.312438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.312438 (E_RNA) where: Base-Base interactions energy: -506.875 where: short stacking energy: -212.733 Base-Backbone interact. energy: -1.192 local terms energy: -227.245944 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -679.218595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.218595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.218595 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -194.820 Base-Backbone interact. energy: -0.113 local terms energy: -234.118393 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -65.096 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -652.803370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.803370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.803370 (E_RNA) where: Base-Base interactions energy: -448.034 where: short stacking energy: -184.731 Base-Backbone interact. energy: -1.939 local terms energy: -202.829686 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -47.691 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: 170 Temperature: 1.200000 Total energy: -553.060459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.060459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060459 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -152.513 Base-Backbone interact. energy: -1.061 local terms energy: -178.018604 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -505.234360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.234360 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.060 local terms energy: -179.269054 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -22.578 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -418.603713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.603713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.603713 (E_RNA) where: Base-Base interactions energy: -257.914 where: short stacking energy: -138.392 Base-Backbone interact. energy: 0.351 local terms energy: -161.040814 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -25.285 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -325.194136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.194136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.194136 (E_RNA) where: Base-Base interactions energy: -186.072 where: short stacking energy: -98.493 Base-Backbone interact. energy: 0.262 local terms energy: -139.384446 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -10.151 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -819.639505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.639505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.639505 (E_RNA) where: Base-Base interactions energy: -576.507 where: short stacking energy: -249.841 Base-Backbone interact. energy: -0.256 local terms energy: -242.876968 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -69.992 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -782.862818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.862818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.862818 (E_RNA) where: Base-Base interactions energy: -558.116 where: short stacking energy: -231.402 Base-Backbone interact. energy: -1.788 local terms energy: -222.959287 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -731.509813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.509813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.509813 (E_RNA) where: Base-Base interactions energy: -493.530 where: short stacking energy: -217.601 Base-Backbone interact. energy: -0.880 local terms energy: -237.100182 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -33.369 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -747.111698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.111698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.111698 (E_RNA) where: Base-Base interactions energy: -518.837 where: short stacking energy: -222.286 Base-Backbone interact. energy: -0.351 local terms energy: -227.923443 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -690.894312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.894312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.894312 (E_RNA) where: Base-Base interactions energy: -471.968 where: short stacking energy: -218.635 Base-Backbone interact. energy: -0.154 local terms energy: -218.772260 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -640.002683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.002683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.002683 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.694 local terms energy: -200.175748 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -44.687 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -576.131724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.131724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131724 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -165.813 Base-Backbone interact. energy: -1.700 local terms energy: -169.684364 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -38.046 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -398.161472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.161472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.161472 (E_RNA) where: Base-Base interactions energy: -244.879 where: short stacking energy: -123.392 Base-Backbone interact. energy: -0.817 local terms energy: -152.465564 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -14.094 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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -418.923210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.923210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.923210 (E_RNA) where: Base-Base interactions energy: -260.509 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.863 local terms energy: -157.551278 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -305.374054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.374054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.374054 (E_RNA) where: Base-Base interactions energy: -169.311 where: short stacking energy: -87.765 Base-Backbone interact. energy: 3.805 local terms energy: -139.868559 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: 5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -804.666840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.666840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.666840 (E_RNA) where: Base-Base interactions energy: -556.925 where: short stacking energy: -230.464 Base-Backbone interact. energy: -0.360 local terms energy: -247.381954 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -70.887 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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -776.658293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.658293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.658293 (E_RNA) where: Base-Base interactions energy: -542.826 where: short stacking energy: -228.728 Base-Backbone interact. energy: -1.862 local terms energy: -231.970882 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -744.278135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.278135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.278135 (E_RNA) where: Base-Base interactions energy: -520.529 where: short stacking energy: -226.126 Base-Backbone interact. energy: -0.085 local terms energy: -223.664055 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -64.580 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: 172 Temperature: 1.050000 Total energy: -728.888769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.888769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.888769 (E_RNA) where: Base-Base interactions energy: -509.243 where: short stacking energy: -224.747 Base-Backbone interact. energy: -0.286 local terms energy: -219.359999 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -697.515211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.515211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.515211 (E_RNA) where: Base-Base interactions energy: -475.716 where: short stacking energy: -222.130 Base-Backbone interact. energy: -0.282 local terms energy: -221.516652 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -63.406 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: 172 Temperature: 1.150000 Total energy: -653.347904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.347904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.347904 (E_RNA) where: Base-Base interactions energy: -449.148 where: short stacking energy: -190.296 Base-Backbone interact. energy: -0.892 local terms energy: -203.307273 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.256 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -582.767999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.767999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767999 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.113 local terms energy: -179.976816 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -35.300 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: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -408.740255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.740255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.740255 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -111.090 Base-Backbone interact. energy: -1.018 local terms energy: -157.510507 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -13.907 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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -459.573206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.573206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.573206 (E_RNA) where: Base-Base interactions energy: -293.763 where: short stacking energy: -117.567 Base-Backbone interact. energy: -1.305 local terms energy: -164.505091 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -335.021975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.021975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.021975 (E_RNA) where: Base-Base interactions energy: -191.495 where: short stacking energy: -88.241 Base-Backbone interact. energy: -1.028 local terms energy: -142.498888 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -811.922589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.922589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.922589 (E_RNA) where: Base-Base interactions energy: -555.860 where: short stacking energy: -244.545 Base-Backbone interact. energy: -0.476 local terms energy: -255.587015 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -75.233 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -772.325801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.325801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.325801 (E_RNA) where: Base-Base interactions energy: -535.165 where: short stacking energy: -234.459 Base-Backbone interact. energy: -0.116 local terms energy: -237.044514 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -766.180984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.180984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.180984 (E_RNA) where: Base-Base interactions energy: -522.935 where: short stacking energy: -227.328 Base-Backbone interact. energy: -0.999 local terms energy: -242.246749 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -724.160675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.160675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.160675 (E_RNA) where: Base-Base interactions energy: -508.485 where: short stacking energy: -209.328 Base-Backbone interact. energy: -0.363 local terms energy: -215.313136 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -63.190 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -700.128055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.128055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.128055 (E_RNA) where: Base-Base interactions energy: -483.366 where: short stacking energy: -219.383 Base-Backbone interact. energy: 0.230 local terms energy: -216.992241 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -636.370028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.370028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.370028 (E_RNA) where: Base-Base interactions energy: -449.800 where: short stacking energy: -185.054 Base-Backbone interact. energy: 1.662 local terms energy: -188.231946 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -557.683440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.683440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683440 (E_RNA) where: Base-Base interactions energy: -365.532 where: short stacking energy: -147.619 Base-Backbone interact. energy: 0.523 local terms energy: -192.674140 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -34.193 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: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -483.847270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.847270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.847270 (E_RNA) where: Base-Base interactions energy: -313.804 where: short stacking energy: -162.350 Base-Backbone interact. energy: 1.718 local terms energy: -171.761562 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -455.760610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.760610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.760610 (E_RNA) where: Base-Base interactions energy: -313.816 where: short stacking energy: -129.297 Base-Backbone interact. energy: -1.220 local terms energy: -140.724147 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -336.120991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.120991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.120991 (E_RNA) where: Base-Base interactions energy: -183.520 where: short stacking energy: -105.459 Base-Backbone interact. energy: 1.240 local terms energy: -153.840360 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -815.336320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.336320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.336320 (E_RNA) where: Base-Base interactions energy: -567.816 where: short stacking energy: -247.188 Base-Backbone interact. energy: -1.767 local terms energy: -245.753684 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -73.734 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -786.765408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.765408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.765408 (E_RNA) where: Base-Base interactions energy: -550.183 where: short stacking energy: -229.195 Base-Backbone interact. energy: -0.897 local terms energy: -235.686181 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -773.841556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.841556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.841556 (E_RNA) where: Base-Base interactions energy: -532.943 where: short stacking energy: -248.382 Base-Backbone interact. energy: -0.843 local terms energy: -240.055522 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -72.129 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -706.976735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.976735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.976735 (E_RNA) where: Base-Base interactions energy: -469.038 where: short stacking energy: -212.438 Base-Backbone interact. energy: -0.659 local terms energy: -237.279798 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -59.653 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -723.461240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.461240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.461240 (E_RNA) where: Base-Base interactions energy: -494.590 where: short stacking energy: -231.243 Base-Backbone interact. energy: 0.505 local terms energy: -229.375659 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -72.849 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -649.636981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.636981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.636981 (E_RNA) where: Base-Base interactions energy: -454.605 where: short stacking energy: -193.713 Base-Backbone interact. energy: -2.069 local terms energy: -192.963219 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -565.742774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.742774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742774 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -170.003 Base-Backbone interact. energy: -1.647 local terms energy: -177.158742 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -515.916740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.916740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.916740 (E_RNA) where: Base-Base interactions energy: -334.342 where: short stacking energy: -161.693 Base-Backbone interact. energy: 6.795 local terms energy: -188.369800 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -516.109023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.109023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109023 (E_RNA) where: Base-Base interactions energy: -341.871 where: short stacking energy: -156.402 Base-Backbone interact. energy: 0.097 local terms energy: -174.334502 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -24.405 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -320.947603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.947603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.947603 (E_RNA) where: Base-Base interactions energy: -187.023 where: short stacking energy: -87.959 Base-Backbone interact. energy: -1.026 local terms energy: -132.898927 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -810.695348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.695348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.695348 (E_RNA) where: Base-Base interactions energy: -573.367 where: short stacking energy: -252.243 Base-Backbone interact. energy: -0.595 local terms energy: -236.733484 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -71.898 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -762.950870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.950870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.950870 (E_RNA) where: Base-Base interactions energy: -544.768 where: short stacking energy: -226.690 Base-Backbone interact. energy: -0.042 local terms energy: -218.141606 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -778.169413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.169413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.169413 (E_RNA) where: Base-Base interactions energy: -537.651 where: short stacking energy: -232.885 Base-Backbone interact. energy: -1.048 local terms energy: -239.470130 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -705.754185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.754185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.754185 (E_RNA) where: Base-Base interactions energy: -491.599 where: short stacking energy: -213.588 Base-Backbone interact. energy: -0.584 local terms energy: -213.570483 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -59.672 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: 175 Temperature: 1.100000 Total energy: -724.690539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.690539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.690539 (E_RNA) where: Base-Base interactions energy: -486.417 where: short stacking energy: -228.927 Base-Backbone interact. energy: -0.724 local terms energy: -237.549075 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -623.009103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.009103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.009103 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -169.614 Base-Backbone interact. energy: -2.076 local terms energy: -193.012293 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -40.603 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: 175 Temperature: 1.200000 Total energy: -558.169547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169547 (E_RNA) where: Base-Base interactions energy: -362.630 where: short stacking energy: -159.449 Base-Backbone interact. energy: -1.015 local terms energy: -194.524590 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -501.456003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.456003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.456003 (E_RNA) where: Base-Base interactions energy: -332.384 where: short stacking energy: -148.065 Base-Backbone interact. energy: -1.240 local terms energy: -167.832113 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -26.517 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -395.213548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.213548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.213548 (E_RNA) where: Base-Base interactions energy: -227.828 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.451 local terms energy: -166.934960 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -301.098294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.098294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.098294 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -78.303 Base-Backbone interact. energy: -1.003 local terms energy: -128.029817 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -800.820741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.820741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.820741 (E_RNA) where: Base-Base interactions energy: -575.304 where: short stacking energy: -245.681 Base-Backbone interact. energy: -0.497 local terms energy: -225.019743 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -780.501530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.501530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.501530 (E_RNA) where: Base-Base interactions energy: -539.694 where: short stacking energy: -236.772 Base-Backbone interact. energy: -1.162 local terms energy: -239.645619 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -774.266195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.266195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.266195 (E_RNA) where: Base-Base interactions energy: -540.846 where: short stacking energy: -232.990 Base-Backbone interact. energy: -0.660 local terms energy: -232.759596 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -69.131 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -706.189239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.189239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.189239 (E_RNA) where: Base-Base interactions energy: -487.218 where: short stacking energy: -205.288 Base-Backbone interact. energy: 1.682 local terms energy: -220.653814 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -711.305801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.305801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.305801 (E_RNA) where: Base-Base interactions energy: -475.136 where: short stacking energy: -220.005 Base-Backbone interact. energy: -0.102 local terms energy: -236.067570 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -72.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -665.969311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.969311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.969311 (E_RNA) where: Base-Base interactions energy: -470.008 where: short stacking energy: -193.442 Base-Backbone interact. energy: 0.151 local terms energy: -196.112066 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -564.737355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737355 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.548 local terms energy: -179.274327 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -27.772 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: 176 Temperature: 1.250000 Total energy: -484.434980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.434980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.434980 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.161 local terms energy: -180.714418 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -389.836677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.836677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.836677 (E_RNA) where: Base-Base interactions energy: -213.884 where: short stacking energy: -86.398 Base-Backbone interact. energy: 0.538 local terms energy: -176.490500 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -15.652 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -334.069353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.069353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.069353 (E_RNA) where: Base-Base interactions energy: -186.758 where: short stacking energy: -107.527 Base-Backbone interact. energy: 3.395 local terms energy: -150.706440 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -9.286 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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -805.180595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.180595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.180595 (E_RNA) where: Base-Base interactions energy: -567.884 where: short stacking energy: -240.755 Base-Backbone interact. energy: 0.028 local terms energy: -237.324446 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -792.933319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.933319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.933319 (E_RNA) where: Base-Base interactions energy: -543.108 where: short stacking energy: -243.946 Base-Backbone interact. energy: -0.350 local terms energy: -249.475706 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -78.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -740.698311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.698311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.698311 (E_RNA) where: Base-Base interactions energy: -525.774 where: short stacking energy: -232.341 Base-Backbone interact. energy: -0.565 local terms energy: -214.359750 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -743.168402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.168402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.168402 (E_RNA) where: Base-Base interactions energy: -496.380 where: short stacking energy: -226.066 Base-Backbone interact. energy: 0.246 local terms energy: -247.034734 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -69.257 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -698.776196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.776196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.776196 (E_RNA) where: Base-Base interactions energy: -486.817 where: short stacking energy: -235.195 Base-Backbone interact. energy: -0.013 local terms energy: -211.945873 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -30.159 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -693.022802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.022802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.022802 (E_RNA) where: Base-Base interactions energy: -487.772 where: short stacking energy: -205.520 Base-Backbone interact. energy: -0.480 local terms energy: -204.770376 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -34.165 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -575.679389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.679389 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.323 local terms energy: -177.558797 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -489.930005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.930005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.930005 (E_RNA) where: Base-Base interactions energy: -326.805 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.863 local terms energy: -162.261383 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -30.342 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: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -390.174766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.174766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.174766 (E_RNA) where: Base-Base interactions energy: -241.938 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.046 local terms energy: -148.190598 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -14.949 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -349.131901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.131901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.131901 (E_RNA) where: Base-Base interactions energy: -210.541 where: short stacking energy: -93.474 Base-Backbone interact. energy: 1.164 local terms energy: -139.754572 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -787.801435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.801435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.801435 (E_RNA) where: Base-Base interactions energy: -549.596 where: short stacking energy: -236.126 Base-Backbone interact. energy: -1.597 local terms energy: -236.608626 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -802.530720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.530720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.530720 (E_RNA) where: Base-Base interactions energy: -555.483 where: short stacking energy: -241.520 Base-Backbone interact. energy: 0.815 local terms energy: -247.863130 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -74.077 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -738.063549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.063549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.063549 (E_RNA) where: Base-Base interactions energy: -505.815 where: short stacking energy: -219.146 Base-Backbone interact. energy: -0.039 local terms energy: -232.209092 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -71.879 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -740.033267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.033267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.033267 (E_RNA) where: Base-Base interactions energy: -511.465 where: short stacking energy: -220.107 Base-Backbone interact. energy: -0.216 local terms energy: -228.352194 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -62.190 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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -682.074322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.074322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.074322 (E_RNA) where: Base-Base interactions energy: -484.580 where: short stacking energy: -196.681 Base-Backbone interact. energy: -1.380 local terms energy: -196.115087 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -51.209 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -677.953707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.953707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.953707 (E_RNA) where: Base-Base interactions energy: -472.015 where: short stacking energy: -192.222 Base-Backbone interact. energy: -0.532 local terms energy: -205.405949 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -48.756 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -557.594939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594939 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -161.185 Base-Backbone interact. energy: -1.252 local terms energy: -189.523067 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -569.963510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963510 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -171.707 Base-Backbone interact. energy: -1.272 local terms energy: -187.295604 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -39.121 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -366.301709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.301709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.301709 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -119.466 Base-Backbone interact. energy: -0.745 local terms energy: -137.810650 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -328.789437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.789437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789437 (E_RNA) where: Base-Base interactions energy: -186.034 where: short stacking energy: -89.787 Base-Backbone interact. energy: -0.324 local terms energy: -142.431552 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -825.113310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.113310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.113310 (E_RNA) where: Base-Base interactions energy: -576.412 where: short stacking energy: -247.293 Base-Backbone interact. energy: -0.467 local terms energy: -248.234630 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -71.515 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -803.273984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.273984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.273984 (E_RNA) where: Base-Base interactions energy: -555.160 where: short stacking energy: -245.501 Base-Backbone interact. energy: -0.711 local terms energy: -247.402942 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -739.945500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.945500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.945500 (E_RNA) where: Base-Base interactions energy: -498.793 where: short stacking energy: -230.011 Base-Backbone interact. energy: -0.634 local terms energy: -240.518172 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -725.223314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.223314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.223314 (E_RNA) where: Base-Base interactions energy: -521.413 where: short stacking energy: -212.489 Base-Backbone interact. energy: -0.067 local terms energy: -203.743367 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -688.783361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.783361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.783361 (E_RNA) where: Base-Base interactions energy: -486.649 where: short stacking energy: -200.074 Base-Backbone interact. energy: 0.681 local terms energy: -202.815673 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -648.303459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.303459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.303459 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -194.148 Base-Backbone interact. energy: -2.000 local terms energy: -207.876225 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -584.212110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212110 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -173.818 Base-Backbone interact. energy: 1.903 local terms energy: -192.483833 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -540.173225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.173225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173225 (E_RNA) where: Base-Base interactions energy: -364.474 where: short stacking energy: -140.605 Base-Backbone interact. energy: 0.188 local terms energy: -175.887397 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -28.913 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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -364.729001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.729001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.729001 (E_RNA) where: Base-Base interactions energy: -229.329 where: short stacking energy: -112.492 Base-Backbone interact. energy: -2.096 local terms energy: -133.303938 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -8.137 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -333.422824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.422824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.422824 (E_RNA) where: Base-Base interactions energy: -189.317 where: short stacking energy: -102.817 Base-Backbone interact. energy: -1.505 local terms energy: -142.600588 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -9.946 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -821.038166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.038166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.038166 (E_RNA) where: Base-Base interactions energy: -572.062 where: short stacking energy: -258.211 Base-Backbone interact. energy: -0.850 local terms energy: -248.125937 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -73.035 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -809.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.521350 (E_RNA) where: Base-Base interactions energy: -565.578 where: short stacking energy: -246.376 Base-Backbone interact. energy: 0.587 local terms energy: -244.530569 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -69.514 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -742.294879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.294879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.294879 (E_RNA) where: Base-Base interactions energy: -515.559 where: short stacking energy: -215.790 Base-Backbone interact. energy: -1.762 local terms energy: -224.973505 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -61.853 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -732.898372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.898372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.898372 (E_RNA) where: Base-Base interactions energy: -497.806 where: short stacking energy: -230.190 Base-Backbone interact. energy: -1.313 local terms energy: -233.779370 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -36.354 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -700.679370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.679370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.679370 (E_RNA) where: Base-Base interactions energy: -475.795 where: short stacking energy: -219.835 Base-Backbone interact. energy: -1.314 local terms energy: -223.570993 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -642.132569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.132569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.132569 (E_RNA) where: Base-Base interactions energy: -451.287 where: short stacking energy: -189.536 Base-Backbone interact. energy: -0.542 local terms energy: -190.303711 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -577.172648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172648 (E_RNA) where: Base-Base interactions energy: -373.128 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.526 local terms energy: -203.518827 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -561.571813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.571813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571813 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -168.558 Base-Backbone interact. energy: 0.176 local terms energy: -184.699082 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -38.363 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -351.210800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.210800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.210800 (E_RNA) where: Base-Base interactions energy: -199.880 where: short stacking energy: -108.511 Base-Backbone interact. energy: -0.506 local terms energy: -150.824488 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -8.099 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -313.867187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.867187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.867187 (E_RNA) where: Base-Base interactions energy: -155.829 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.868 local terms energy: -157.170471 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -812.138027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.138027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.138027 (E_RNA) where: Base-Base interactions energy: -549.121 where: short stacking energy: -243.226 Base-Backbone interact. energy: -0.721 local terms energy: -262.296262 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -37.693 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -800.537044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.537044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.537044 (E_RNA) where: Base-Base interactions energy: -560.119 where: short stacking energy: -242.609 Base-Backbone interact. energy: -1.408 local terms energy: -239.009851 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -32.235 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -786.560269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.560269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.560269 (E_RNA) where: Base-Base interactions energy: -542.725 where: short stacking energy: -230.045 Base-Backbone interact. energy: -2.757 local terms energy: -241.078690 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -736.938365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.938365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.938365 (E_RNA) where: Base-Base interactions energy: -507.632 where: short stacking energy: -240.185 Base-Backbone interact. energy: -0.539 local terms energy: -228.766828 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -70.913 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -687.601253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.601253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.601253 (E_RNA) where: Base-Base interactions energy: -452.727 where: short stacking energy: -201.649 Base-Backbone interact. energy: -0.413 local terms energy: -234.461602 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -570.915556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.915556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915556 (E_RNA) where: Base-Base interactions energy: -368.466 where: short stacking energy: -159.958 Base-Backbone interact. energy: 1.669 local terms energy: -204.119055 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -647.254160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.254160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.254160 (E_RNA) where: Base-Base interactions energy: -451.767 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.876 local terms energy: -194.610885 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -48.045 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -542.178029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.178029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.178029 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.061 local terms energy: -180.078073 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -349.883008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.883008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.883008 (E_RNA) where: Base-Base interactions energy: -194.165 where: short stacking energy: -106.780 Base-Backbone interact. energy: 0.027 local terms energy: -155.744716 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -328.706463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.706463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.706463 (E_RNA) where: Base-Base interactions energy: -193.316 where: short stacking energy: -99.358 Base-Backbone interact. energy: -1.521 local terms energy: -133.870078 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -812.045244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.045244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.045244 (E_RNA) where: Base-Base interactions energy: -575.650 where: short stacking energy: -228.531 Base-Backbone interact. energy: -0.448 local terms energy: -235.947634 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -66.344 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -806.025482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.025482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.025482 (E_RNA) where: Base-Base interactions energy: -576.177 where: short stacking energy: -263.381 Base-Backbone interact. energy: -0.599 local terms energy: -229.249792 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -79.466 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -765.116144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.116144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.116144 (E_RNA) where: Base-Base interactions energy: -530.415 where: short stacking energy: -235.371 Base-Backbone interact. energy: -1.543 local terms energy: -233.158362 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -68.010 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -727.574302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.574302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.574302 (E_RNA) where: Base-Base interactions energy: -488.701 where: short stacking energy: -226.491 Base-Backbone interact. energy: -0.448 local terms energy: -238.425414 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -692.303616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.303616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.303616 (E_RNA) where: Base-Base interactions energy: -467.395 where: short stacking energy: -206.760 Base-Backbone interact. energy: -1.729 local terms energy: -223.179590 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -564.126829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126829 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.421 local terms energy: -183.422806 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -601.111573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111573 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.769 local terms energy: -181.011588 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -585.997271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.997271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997271 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -193.405 Base-Backbone interact. energy: 1.113 local terms energy: -193.225617 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.149 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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -359.766255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.766255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.766255 (E_RNA) where: Base-Base interactions energy: -218.980 where: short stacking energy: -97.164 Base-Backbone interact. energy: 0.524 local terms energy: -141.310771 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -299.088167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.088167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.088167 (E_RNA) where: Base-Base interactions energy: -164.925 where: short stacking energy: -76.425 Base-Backbone interact. energy: -1.339 local terms energy: -132.823496 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -812.822420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.822420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.822420 (E_RNA) where: Base-Base interactions energy: -569.887 where: short stacking energy: -249.934 Base-Backbone interact. energy: -0.217 local terms energy: -242.717937 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -794.845802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.845802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.845802 (E_RNA) where: Base-Base interactions energy: -543.571 where: short stacking energy: -237.982 Base-Backbone interact. energy: -0.464 local terms energy: -250.811640 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -76.976 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -760.189211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.189211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.189211 (E_RNA) where: Base-Base interactions energy: -528.464 where: short stacking energy: -217.199 Base-Backbone interact. energy: 0.184 local terms energy: -231.909636 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -707.688227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.688227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.688227 (E_RNA) where: Base-Base interactions energy: -478.393 where: short stacking energy: -219.319 Base-Backbone interact. energy: -0.214 local terms energy: -229.081326 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -687.388300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.388300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.388300 (E_RNA) where: Base-Base interactions energy: -471.874 where: short stacking energy: -193.683 Base-Backbone interact. energy: -1.441 local terms energy: -214.073968 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -590.780056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780056 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.857 local terms energy: -196.046326 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -43.973 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: 183 Temperature: 1.200000 Total energy: -567.729659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729659 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.030 local terms energy: -172.493318 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -523.687981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.687981 (E_RNA) where: Base-Base interactions energy: -339.389 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.083 local terms energy: -184.215480 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -344.544177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.544177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.544177 (E_RNA) where: Base-Base interactions energy: -203.511 where: short stacking energy: -84.910 Base-Backbone interact. energy: 3.156 local terms energy: -144.189039 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -302.152507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.152507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.152507 (E_RNA) where: Base-Base interactions energy: -165.890 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.378 local terms energy: -135.884655 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -809.639359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.639359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.639359 (E_RNA) where: Base-Base interactions energy: -565.597 where: short stacking energy: -243.297 Base-Backbone interact. energy: -0.442 local terms energy: -243.600743 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -73.130 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -781.536675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.536675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.536675 (E_RNA) where: Base-Base interactions energy: -535.549 where: short stacking energy: -243.150 Base-Backbone interact. energy: -0.446 local terms energy: -245.541558 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -732.187077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.187077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.187077 (E_RNA) where: Base-Base interactions energy: -502.383 where: short stacking energy: -220.193 Base-Backbone interact. energy: 0.792 local terms energy: -230.596942 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -65.637 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -733.583088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.583088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.583088 (E_RNA) where: Base-Base interactions energy: -542.659 where: short stacking energy: -219.087 Base-Backbone interact. energy: 0.476 local terms energy: -191.400141 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -59.643 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -669.694384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.694384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.694384 (E_RNA) where: Base-Base interactions energy: -449.897 where: short stacking energy: -203.642 Base-Backbone interact. energy: 0.770 local terms energy: -220.566837 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -49.195 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: 184 Temperature: 1.150000 Total energy: -559.098737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.098737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098737 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -170.567 Base-Backbone interact. energy: 0.877 local terms energy: -169.708161 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -33.673 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -632.436125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.436125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.436125 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -179.267 Base-Backbone interact. energy: -1.243 local terms energy: -195.332326 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -43.008 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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -514.879930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879930 (E_RNA) where: Base-Base interactions energy: -325.660 where: short stacking energy: -145.704 Base-Backbone interact. energy: 0.139 local terms energy: -189.358784 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -343.161209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.161209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.161209 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -106.878 Base-Backbone interact. energy: 1.947 local terms energy: -147.531722 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -330.203741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.203741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.203741 (E_RNA) where: Base-Base interactions energy: -171.298 where: short stacking energy: -92.120 Base-Backbone interact. energy: 0.054 local terms energy: -158.959829 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -818.663541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.663541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.663541 (E_RNA) where: Base-Base interactions energy: -571.408 where: short stacking energy: -240.659 Base-Backbone interact. energy: -1.553 local terms energy: -245.702857 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -783.302491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.302491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.302491 (E_RNA) where: Base-Base interactions energy: -530.197 where: short stacking energy: -235.738 Base-Backbone interact. energy: -0.653 local terms energy: -252.452714 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -72.664 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -737.127688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.127688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.127688 (E_RNA) where: Base-Base interactions energy: -500.547 where: short stacking energy: -229.045 Base-Backbone interact. energy: -1.477 local terms energy: -235.103012 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -68.790 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -723.963960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.963960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.963960 (E_RNA) where: Base-Base interactions energy: -493.369 where: short stacking energy: -222.320 Base-Backbone interact. energy: 0.293 local terms energy: -230.887133 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -63.535 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -700.899952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.899952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.899952 (E_RNA) where: Base-Base interactions energy: -480.608 where: short stacking energy: -209.196 Base-Backbone interact. energy: -0.719 local terms energy: -219.573808 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -649.462120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.462120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.462120 (E_RNA) where: Base-Base interactions energy: -463.154 where: short stacking energy: -191.756 Base-Backbone interact. energy: 2.282 local terms energy: -188.590278 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.133 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: 185 Temperature: 1.200000 Total energy: -565.185885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185885 (E_RNA) where: Base-Base interactions energy: -371.600 where: short stacking energy: -150.740 Base-Backbone interact. energy: -2.334 local terms energy: -191.251682 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -520.896685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896685 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -152.172 Base-Backbone interact. energy: 0.740 local terms energy: -165.581508 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -346.836962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.836962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.836962 (E_RNA) where: Base-Base interactions energy: -194.033 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.270 local terms energy: -152.533775 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -309.109265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.109265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.109265 (E_RNA) where: Base-Base interactions energy: -162.499 where: short stacking energy: -98.055 Base-Backbone interact. energy: 0.399 local terms energy: -147.009291 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -819.043090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.043090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.043090 (E_RNA) where: Base-Base interactions energy: -578.699 where: short stacking energy: -235.684 Base-Backbone interact. energy: -0.903 local terms energy: -239.441391 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -69.435 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -791.586569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.586569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.586569 (E_RNA) where: Base-Base interactions energy: -549.794 where: short stacking energy: -247.409 Base-Backbone interact. energy: 0.904 local terms energy: -242.696145 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -76.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -743.875561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.875561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.875561 (E_RNA) where: Base-Base interactions energy: -506.339 where: short stacking energy: -217.778 Base-Backbone interact. energy: -1.094 local terms energy: -236.441915 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -59.697 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: 186 Temperature: 1.050000 Total energy: -728.602025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.602025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.602025 (E_RNA) where: Base-Base interactions energy: -504.204 where: short stacking energy: -221.594 Base-Backbone interact. energy: 0.517 local terms energy: -224.915535 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -67.492 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -686.629386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.629386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.629386 (E_RNA) where: Base-Base interactions energy: -494.238 where: short stacking energy: -201.114 Base-Backbone interact. energy: -1.030 local terms energy: -191.361422 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -620.784085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.784085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.784085 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -176.777 Base-Backbone interact. energy: -1.109 local terms energy: -184.295251 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -583.689299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.689299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.689299 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -184.085 Base-Backbone interact. energy: -0.438 local terms energy: -188.218507 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.898 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -544.092619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.092619 (E_RNA) where: Base-Base interactions energy: -364.913 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.206 local terms energy: -178.973239 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -336.856766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.856766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.856766 (E_RNA) where: Base-Base interactions energy: -176.643 where: short stacking energy: -98.617 Base-Backbone interact. energy: 0.251 local terms energy: -160.464943 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -9.647 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -225.865433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.865433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865433 (E_RNA) where: Base-Base interactions energy: -97.034 where: short stacking energy: -53.732 Base-Backbone interact. energy: 1.128 local terms energy: -129.959142 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -834.210166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.210166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.210166 (E_RNA) where: Base-Base interactions energy: -590.496 where: short stacking energy: -248.434 Base-Backbone interact. energy: -0.130 local terms energy: -243.583791 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -794.066973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.066973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.066973 (E_RNA) where: Base-Base interactions energy: -542.731 where: short stacking energy: -231.919 Base-Backbone interact. energy: -2.132 local terms energy: -249.203644 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -729.137624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.137624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.137624 (E_RNA) where: Base-Base interactions energy: -500.802 where: short stacking energy: -222.689 Base-Backbone interact. energy: -1.373 local terms energy: -226.962985 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -735.889057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.889057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.889057 (E_RNA) where: Base-Base interactions energy: -490.587 where: short stacking energy: -213.994 Base-Backbone interact. energy: -0.508 local terms energy: -244.794012 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -27.323 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -706.505275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.505275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.505275 (E_RNA) where: Base-Base interactions energy: -487.853 where: short stacking energy: -198.556 Base-Backbone interact. energy: -0.119 local terms energy: -218.533384 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -59.493 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -651.765465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.765465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.765465 (E_RNA) where: Base-Base interactions energy: -449.446 where: short stacking energy: -175.578 Base-Backbone interact. energy: 1.373 local terms energy: -203.693336 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.497 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: 187 Temperature: 1.200000 Total energy: -555.748629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.748629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748629 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -175.249 Base-Backbone interact. energy: -2.111 local terms energy: -156.717833 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -34.892 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: 187 Temperature: 1.250000 Total energy: -548.952799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952799 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -165.881 Base-Backbone interact. energy: -1.919 local terms energy: -173.032112 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -40.095 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -371.915871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.915871 (E_RNA) where: Base-Base interactions energy: -224.397 where: short stacking energy: -95.896 Base-Backbone interact. energy: 0.098 local terms energy: -147.617125 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -219.469454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.469454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.469454 (E_RNA) where: Base-Base interactions energy: -98.067 where: short stacking energy: -87.461 Base-Backbone interact. energy: 3.008 local terms energy: -124.410622 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -5.136 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -837.137111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.137111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.137111 (E_RNA) where: Base-Base interactions energy: -583.723 where: short stacking energy: -248.110 Base-Backbone interact. energy: -2.501 local terms energy: -250.912954 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -782.331123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.331123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.331123 (E_RNA) where: Base-Base interactions energy: -548.747 where: short stacking energy: -241.560 Base-Backbone interact. energy: -0.196 local terms energy: -233.388331 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -70.309 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -732.840214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.840214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.840214 (E_RNA) where: Base-Base interactions energy: -511.276 where: short stacking energy: -225.983 Base-Backbone interact. energy: 0.484 local terms energy: -222.047999 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -63.979 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: 188 Temperature: 1.050000 Total energy: -740.929785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.929785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.929785 (E_RNA) where: Base-Base interactions energy: -507.609 where: short stacking energy: -212.087 Base-Backbone interact. energy: -2.330 local terms energy: -230.990438 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -694.734795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.734795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.734795 (E_RNA) where: Base-Base interactions energy: -486.221 where: short stacking energy: -192.649 Base-Backbone interact. energy: -0.384 local terms energy: -208.129959 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -57.865 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -646.124532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.124532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.124532 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -196.350 Base-Backbone interact. energy: 1.854 local terms energy: -201.481343 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -44.065 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -547.489386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489386 (E_RNA) where: Base-Base interactions energy: -366.201 where: short stacking energy: -164.879 Base-Backbone interact. energy: 0.883 local terms energy: -182.171788 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -34.959 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -534.960484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960484 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -157.251 Base-Backbone interact. energy: -1.839 local terms energy: -187.728638 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -372.502384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.502384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.502384 (E_RNA) where: Base-Base interactions energy: -222.664 where: short stacking energy: -118.871 Base-Backbone interact. energy: 0.307 local terms energy: -150.145089 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -198.410224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.410224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.410224 (E_RNA) where: Base-Base interactions energy: -60.568 where: short stacking energy: -54.027 Base-Backbone interact. energy: 3.297 local terms energy: -141.139465 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: 1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -823.173503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.173503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.173503 (E_RNA) where: Base-Base interactions energy: -580.237 where: short stacking energy: -222.002 Base-Backbone interact. energy: -1.153 local terms energy: -241.783803 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -793.766053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.766053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.766053 (E_RNA) where: Base-Base interactions energy: -553.148 where: short stacking energy: -239.005 Base-Backbone interact. energy: -0.661 local terms energy: -239.957453 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -73.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -720.485611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.485611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.485611 (E_RNA) where: Base-Base interactions energy: -484.051 where: short stacking energy: -228.195 Base-Backbone interact. energy: -1.333 local terms energy: -235.101373 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -66.340 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -723.090785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.090785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.090785 (E_RNA) where: Base-Base interactions energy: -494.130 where: short stacking energy: -227.273 Base-Backbone interact. energy: -1.246 local terms energy: -227.714828 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -34.419 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -700.391567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.391567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.391567 (E_RNA) where: Base-Base interactions energy: -477.025 where: short stacking energy: -186.401 Base-Backbone interact. energy: -1.113 local terms energy: -222.254425 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -61.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -565.472798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472798 (E_RNA) where: Base-Base interactions energy: -396.805 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.674 local terms energy: -167.993928 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -605.523468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.523468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523468 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -168.840 Base-Backbone interact. energy: -1.133 local terms energy: -175.129873 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -536.492460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.492460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.492460 (E_RNA) where: Base-Base interactions energy: -344.224 where: short stacking energy: -154.256 Base-Backbone interact. energy: -2.208 local terms energy: -190.060924 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -346.222906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.222906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.222906 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -109.566 Base-Backbone interact. energy: 0.194 local terms energy: -144.002275 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -30.683 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -200.902688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.902688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.902688 (E_RNA) where: Base-Base interactions energy: -62.035 where: short stacking energy: -56.787 Base-Backbone interact. energy: 5.955 local terms energy: -144.822911 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: 2.347 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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -828.875761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.875761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.875761 (E_RNA) where: Base-Base interactions energy: -589.446 where: short stacking energy: -246.009 Base-Backbone interact. energy: -0.874 local terms energy: -238.555562 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -70.278 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -784.769934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.769934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.769934 (E_RNA) where: Base-Base interactions energy: -538.334 where: short stacking energy: -250.983 Base-Backbone interact. energy: -1.034 local terms energy: -245.401572 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -79.185 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -773.121696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.121696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.121696 (E_RNA) where: Base-Base interactions energy: -516.323 where: short stacking energy: -247.412 Base-Backbone interact. energy: -0.007 local terms energy: -256.791826 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -76.397 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: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -716.100068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.100068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.100068 (E_RNA) where: Base-Base interactions energy: -497.034 where: short stacking energy: -225.433 Base-Backbone interact. energy: -0.064 local terms energy: -219.002499 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -56.434 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -702.947032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.947032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.947032 (E_RNA) where: Base-Base interactions energy: -491.543 where: short stacking energy: -203.292 Base-Backbone interact. energy: -1.306 local terms energy: -210.098462 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -576.858272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858272 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -180.965 Base-Backbone interact. energy: -0.984 local terms energy: -187.302004 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -624.673260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.673260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.673260 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -176.316 Base-Backbone interact. energy: 4.730 local terms energy: -199.457215 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -45.555 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -534.299866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.299866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.299866 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.961 local terms energy: -180.069573 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -358.481205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.481205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.481205 (E_RNA) where: Base-Base interactions energy: -197.095 where: short stacking energy: -97.780 Base-Backbone interact. energy: -1.001 local terms energy: -160.385184 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -24.189 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -242.875341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.875341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.875341 (E_RNA) where: Base-Base interactions energy: -109.612 where: short stacking energy: -72.186 Base-Backbone interact. energy: 0.329 local terms energy: -133.592043 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -820.118850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.118850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.118850 (E_RNA) where: Base-Base interactions energy: -575.703 where: short stacking energy: -237.383 Base-Backbone interact. energy: -0.774 local terms energy: -243.642245 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -70.193 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -806.923579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.923579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.923579 (E_RNA) where: Base-Base interactions energy: -555.810 where: short stacking energy: -259.320 Base-Backbone interact. energy: -2.316 local terms energy: -248.797413 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -768.014018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.014018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.014018 (E_RNA) where: Base-Base interactions energy: -519.830 where: short stacking energy: -242.867 Base-Backbone interact. energy: -0.676 local terms energy: -247.507460 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -75.239 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -733.296073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.296073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.296073 (E_RNA) where: Base-Base interactions energy: -522.553 where: short stacking energy: -210.608 Base-Backbone interact. energy: -0.862 local terms energy: -209.881037 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -705.333233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.333233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.333233 (E_RNA) where: Base-Base interactions energy: -488.285 where: short stacking energy: -211.307 Base-Backbone interact. energy: -0.493 local terms energy: -216.555392 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -609.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910472 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -165.137 Base-Backbone interact. energy: 0.359 local terms energy: -198.671233 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -535.272843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.272843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272843 (E_RNA) where: Base-Base interactions energy: -381.558 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.365 local terms energy: -153.349674 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -28.460 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -541.425347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.425347 (E_RNA) where: Base-Base interactions energy: -369.538 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.255 local terms energy: -171.632095 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -369.045466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.045466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.045466 (E_RNA) where: Base-Base interactions energy: -226.672 where: short stacking energy: -121.749 Base-Backbone interact. energy: -0.420 local terms energy: -141.953331 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -17.169 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -268.454457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.454457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.454457 (E_RNA) where: Base-Base interactions energy: -128.268 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.420 local terms energy: -139.765730 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -817.695115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.695115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.695115 (E_RNA) where: Base-Base interactions energy: -577.243 where: short stacking energy: -236.918 Base-Backbone interact. energy: -0.503 local terms energy: -239.949225 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -29.846 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -800.006590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.006590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.006590 (E_RNA) where: Base-Base interactions energy: -548.922 where: short stacking energy: -244.535 Base-Backbone interact. energy: -0.383 local terms energy: -250.702321 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -746.059150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.059150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.059150 (E_RNA) where: Base-Base interactions energy: -500.039 where: short stacking energy: -239.053 Base-Backbone interact. energy: -0.183 local terms energy: -245.836909 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -78.457 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -739.364600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.364600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.364600 (E_RNA) where: Base-Base interactions energy: -517.733 where: short stacking energy: -214.447 Base-Backbone interact. energy: 1.179 local terms energy: -222.811103 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -64.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -703.943926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.943926 (E_RNA) where: Base-Base interactions energy: -476.711 where: short stacking energy: -221.440 Base-Backbone interact. energy: 0.365 local terms energy: -227.598771 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -64.239 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -639.677583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.677583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.677583 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.540 local terms energy: -193.447819 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -547.150921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.150921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150921 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -172.021 Base-Backbone interact. energy: 0.503 local terms energy: -172.887092 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -38.846 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -528.306160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.306160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306160 (E_RNA) where: Base-Base interactions energy: -364.824 where: short stacking energy: -163.246 Base-Backbone interact. energy: -1.979 local terms energy: -161.502946 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -345.368330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.368330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.368330 (E_RNA) where: Base-Base interactions energy: -202.010 where: short stacking energy: -107.312 Base-Backbone interact. energy: -1.039 local terms energy: -142.319816 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -17.515 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -199.423798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.423798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.423798 (E_RNA) where: Base-Base interactions energy: -74.564 where: short stacking energy: -67.497 Base-Backbone interact. energy: -1.122 local terms energy: -123.737630 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -802.754874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.754874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.754874 (E_RNA) where: Base-Base interactions energy: -561.347 where: short stacking energy: -236.830 Base-Backbone interact. energy: -0.870 local terms energy: -240.537748 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -67.618 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -794.883919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.883919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.883919 (E_RNA) where: Base-Base interactions energy: -566.326 where: short stacking energy: -256.747 Base-Backbone interact. energy: -0.547 local terms energy: -228.010930 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -726.271531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.271531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.271531 (E_RNA) where: Base-Base interactions energy: -492.066 where: short stacking energy: -224.631 Base-Backbone interact. energy: -0.144 local terms energy: -234.062110 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -66.809 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: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -714.934751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.934751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.934751 (E_RNA) where: Base-Base interactions energy: -490.069 where: short stacking energy: -213.874 Base-Backbone interact. energy: -0.767 local terms energy: -224.098783 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -738.508714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.508714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.508714 (E_RNA) where: Base-Base interactions energy: -515.950 where: short stacking energy: -211.524 Base-Backbone interact. energy: 0.506 local terms energy: -223.064305 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -60.354 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -635.582177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.582177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.582177 (E_RNA) where: Base-Base interactions energy: -450.394 where: short stacking energy: -183.905 Base-Backbone interact. energy: 2.286 local terms energy: -187.474409 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -553.725946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725946 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.581 local terms energy: -188.929547 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -519.919495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.919495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919495 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -155.756 Base-Backbone interact. energy: 1.250 local terms energy: -176.639193 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -345.466708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.466708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.466708 (E_RNA) where: Base-Base interactions energy: -185.527 where: short stacking energy: -100.303 Base-Backbone interact. energy: -1.126 local terms energy: -158.813645 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -9.814 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -225.154935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.154935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.154935 (E_RNA) where: Base-Base interactions energy: -88.772 where: short stacking energy: -59.142 Base-Backbone interact. energy: -0.503 local terms energy: -135.880770 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -3.789 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -818.938440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.938440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.938440 (E_RNA) where: Base-Base interactions energy: -566.412 where: short stacking energy: -254.525 Base-Backbone interact. energy: -1.724 local terms energy: -250.802879 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -74.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -779.999796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.999796 (E_RNA) where: Base-Base interactions energy: -540.635 where: short stacking energy: -238.094 Base-Backbone interact. energy: -1.352 local terms energy: -238.012359 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -67.028 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -750.486244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.486244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.486244 (E_RNA) where: Base-Base interactions energy: -513.949 where: short stacking energy: -223.718 Base-Backbone interact. energy: -0.438 local terms energy: -236.098629 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -733.199509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.199509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.199509 (E_RNA) where: Base-Base interactions energy: -505.348 where: short stacking energy: -215.116 Base-Backbone interact. energy: -1.349 local terms energy: -226.503129 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -637.802087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.802087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.802087 (E_RNA) where: Base-Base interactions energy: -454.753 where: short stacking energy: -181.799 Base-Backbone interact. energy: -0.865 local terms energy: -182.183932 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -43.255 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: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -679.436922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.436922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.436922 (E_RNA) where: Base-Base interactions energy: -477.764 where: short stacking energy: -197.411 Base-Backbone interact. energy: -0.499 local terms energy: -201.173713 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -580.319064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.319064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.319064 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.808 local terms energy: -192.576319 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -550.416757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416757 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -164.962 Base-Backbone interact. energy: -1.006 local terms energy: -165.355033 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -378.444415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.444415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.444415 (E_RNA) where: Base-Base interactions energy: -215.317 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.727 local terms energy: -162.400123 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -18.314 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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -206.995198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.995198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.995198 (E_RNA) where: Base-Base interactions energy: -88.831 where: short stacking energy: -68.944 Base-Backbone interact. energy: -1.747 local terms energy: -116.416545 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -1.680 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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -821.146414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.146414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.146414 (E_RNA) where: Base-Base interactions energy: -564.514 where: short stacking energy: -242.540 Base-Backbone interact. energy: -1.288 local terms energy: -255.344705 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -76.264 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -808.852438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.852438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.852438 (E_RNA) where: Base-Base interactions energy: -573.212 where: short stacking energy: -247.062 Base-Backbone interact. energy: -1.345 local terms energy: -234.295965 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -71.413 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -732.235798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.235798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.235798 (E_RNA) where: Base-Base interactions energy: -498.784 where: short stacking energy: -233.229 Base-Backbone interact. energy: -0.805 local terms energy: -232.647398 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -68.648 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: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -729.809692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.809692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.809692 (E_RNA) where: Base-Base interactions energy: -492.240 where: short stacking energy: -207.746 Base-Backbone interact. energy: -0.016 local terms energy: -237.553519 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -657.448209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.448209 (E_RNA) where: Base-Base interactions energy: -464.001 where: short stacking energy: -192.250 Base-Backbone interact. energy: -1.054 local terms energy: -192.394057 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -666.669917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.669917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.669917 (E_RNA) where: Base-Base interactions energy: -469.521 where: short stacking energy: -204.293 Base-Backbone interact. energy: -0.138 local terms energy: -197.010848 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -552.910169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.910169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.910169 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.948 local terms energy: -181.790743 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -485.795293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.795293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.795293 (E_RNA) where: Base-Base interactions energy: -332.272 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.045 local terms energy: -153.478165 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -352.792770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.792770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.792770 (E_RNA) where: Base-Base interactions energy: -192.190 where: short stacking energy: -83.758 Base-Backbone interact. energy: 1.006 local terms energy: -161.609248 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -12.080 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -209.622171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.622171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.622171 (E_RNA) where: Base-Base interactions energy: -84.500 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.607 local terms energy: -124.515253 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: 7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -824.038428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.038428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.038428 (E_RNA) where: Base-Base interactions energy: -585.122 where: short stacking energy: -251.980 Base-Backbone interact. energy: -1.153 local terms energy: -237.764144 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -68.217 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -798.900712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.900712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.900712 (E_RNA) where: Base-Base interactions energy: -564.131 where: short stacking energy: -261.000 Base-Backbone interact. energy: -1.046 local terms energy: -233.723929 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -78.105 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -751.355515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.355515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.355515 (E_RNA) where: Base-Base interactions energy: -493.718 where: short stacking energy: -240.510 Base-Backbone interact. energy: -0.443 local terms energy: -257.194542 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -713.910817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.910817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.910817 (E_RNA) where: Base-Base interactions energy: -494.846 where: short stacking energy: -220.787 Base-Backbone interact. energy: -0.863 local terms energy: -218.202038 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -62.219 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -698.398429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.398429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.398429 (E_RNA) where: Base-Base interactions energy: -492.314 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.741 local terms energy: -205.343863 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -672.259385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.259385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.259385 (E_RNA) where: Base-Base interactions energy: -466.961 where: short stacking energy: -184.999 Base-Backbone interact. energy: -1.090 local terms energy: -204.207736 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -589.445807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445807 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -168.207 Base-Backbone interact. energy: 0.079 local terms energy: -190.993417 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -497.450301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.450301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.450301 (E_RNA) where: Base-Base interactions energy: -360.605 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.724 local terms energy: -136.121571 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -346.387898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.387898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.387898 (E_RNA) where: Base-Base interactions energy: -215.852 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.221 local terms energy: -130.315060 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -242.165743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.165743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.165743 (E_RNA) where: Base-Base interactions energy: -113.831 where: short stacking energy: -79.175 Base-Backbone interact. energy: -0.200 local terms energy: -128.134432 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -820.269530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.269530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.269530 (E_RNA) where: Base-Base interactions energy: -564.760 where: short stacking energy: -248.936 Base-Backbone interact. energy: -1.113 local terms energy: -254.396818 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -802.927857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.927857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.927857 (E_RNA) where: Base-Base interactions energy: -546.883 where: short stacking energy: -245.848 Base-Backbone interact. energy: -0.753 local terms energy: -255.291969 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -77.536 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -738.653820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.653820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.653820 (E_RNA) where: Base-Base interactions energy: -507.734 where: short stacking energy: -242.473 Base-Backbone interact. energy: -0.329 local terms energy: -230.591629 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -695.532026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.532026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.532026 (E_RNA) where: Base-Base interactions energy: -485.907 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.414 local terms energy: -209.211214 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -694.696134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.696134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.696134 (E_RNA) where: Base-Base interactions energy: -460.790 where: short stacking energy: -210.345 Base-Backbone interact. energy: -0.563 local terms energy: -233.342854 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -653.300362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.300362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.300362 (E_RNA) where: Base-Base interactions energy: -464.295 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.386 local terms energy: -188.618841 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -47.014 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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -591.629666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.629666 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -191.129 Base-Backbone interact. energy: 1.853 local terms energy: -189.950940 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -515.142840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142840 (E_RNA) where: Base-Base interactions energy: -341.200 where: short stacking energy: -147.492 Base-Backbone interact. energy: -1.522 local terms energy: -172.420976 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -26.449 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: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -399.250017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.250017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.250017 (E_RNA) where: Base-Base interactions energy: -254.780 where: short stacking energy: -126.833 Base-Backbone interact. energy: 0.052 local terms energy: -144.521454 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -219.335638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.335638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.335638 (E_RNA) where: Base-Base interactions energy: -117.539 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.850 local terms energy: -100.946616 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: 10.245 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: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -807.219667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.219667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.219667 (E_RNA) where: Base-Base interactions energy: -553.010 where: short stacking energy: -263.397 Base-Backbone interact. energy: -1.237 local terms energy: -252.972673 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -79.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -795.344193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.344193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.344193 (E_RNA) where: Base-Base interactions energy: -552.335 where: short stacking energy: -224.574 Base-Backbone interact. energy: -0.436 local terms energy: -242.573466 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -73.794 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -716.956634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.956634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.956634 (E_RNA) where: Base-Base interactions energy: -503.446 where: short stacking energy: -212.675 Base-Backbone interact. energy: -0.284 local terms energy: -213.226982 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -56.498 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -717.719830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.719830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.719830 (E_RNA) where: Base-Base interactions energy: -485.069 where: short stacking energy: -219.292 Base-Backbone interact. energy: 0.498 local terms energy: -233.149030 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -694.371532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.371532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.371532 (E_RNA) where: Base-Base interactions energy: -485.008 where: short stacking energy: -206.729 Base-Backbone interact. energy: -0.874 local terms energy: -208.488606 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -633.203970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.203970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.203970 (E_RNA) where: Base-Base interactions energy: -444.603 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.518 local terms energy: -188.082328 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -544.729668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.729668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729668 (E_RNA) where: Base-Base interactions energy: -367.334 where: short stacking energy: -148.548 Base-Backbone interact. energy: -2.133 local terms energy: -175.263107 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -33.449 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -553.197524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197524 (E_RNA) where: Base-Base interactions energy: -365.629 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.504 local terms energy: -187.064005 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -35.840 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -226.786120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.786120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.786120 (E_RNA) where: Base-Base interactions energy: -101.294 where: short stacking energy: -65.923 Base-Backbone interact. energy: -1.052 local terms energy: -124.440181 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: 3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -336.755856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.755856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.755856 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -85.790 Base-Backbone interact. energy: 1.087 local terms energy: -143.172552 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -3.118 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -812.595500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.595500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.595500 (E_RNA) where: Base-Base interactions energy: -551.435 where: short stacking energy: -252.770 Base-Backbone interact. energy: 3.657 local terms energy: -264.817297 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -77.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -817.798360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.798360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.798360 (E_RNA) where: Base-Base interactions energy: -576.435 where: short stacking energy: -240.792 Base-Backbone interact. energy: -0.072 local terms energy: -241.291175 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -68.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -719.432136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.432136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.432136 (E_RNA) where: Base-Base interactions energy: -483.065 where: short stacking energy: -201.680 Base-Backbone interact. energy: -0.495 local terms energy: -235.872129 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -63.169 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: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -719.119508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.119508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.119508 (E_RNA) where: Base-Base interactions energy: -488.600 where: short stacking energy: -216.093 Base-Backbone interact. energy: -0.650 local terms energy: -229.869535 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -714.967815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.967815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.967815 (E_RNA) where: Base-Base interactions energy: -501.002 where: short stacking energy: -206.802 Base-Backbone interact. energy: -1.381 local terms energy: -212.584571 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -58.001 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -637.457359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.457359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.457359 (E_RNA) where: Base-Base interactions energy: -443.562 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.026 local terms energy: -193.868682 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -525.116939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.116939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.116939 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.442 local terms energy: -169.594503 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -517.726896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726896 (E_RNA) where: Base-Base interactions energy: -347.022 where: short stacking energy: -143.951 Base-Backbone interact. energy: 0.372 local terms energy: -171.077418 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -31.740 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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -279.286386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.286386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.286386 (E_RNA) where: Base-Base interactions energy: -140.373 where: short stacking energy: -69.819 Base-Backbone interact. energy: 1.851 local terms energy: -140.763738 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: 5.776 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -320.854066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.854066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.854066 (E_RNA) where: Base-Base interactions energy: -174.260 where: short stacking energy: -91.689 Base-Backbone interact. energy: 1.661 local terms energy: -148.254791 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: 1.212 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -819.194485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.194485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.194485 (E_RNA) where: Base-Base interactions energy: -558.823 where: short stacking energy: -248.393 Base-Backbone interact. energy: -0.984 local terms energy: -259.387384 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -74.930 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -814.317575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.317575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.317575 (E_RNA) where: Base-Base interactions energy: -567.701 where: short stacking energy: -235.463 Base-Backbone interact. energy: -1.024 local terms energy: -245.591929 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -745.815177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.815177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.815177 (E_RNA) where: Base-Base interactions energy: -500.960 where: short stacking energy: -225.943 Base-Backbone interact. energy: -0.493 local terms energy: -244.362038 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -709.465598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.465598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.465598 (E_RNA) where: Base-Base interactions energy: -475.896 where: short stacking energy: -212.442 Base-Backbone interact. energy: -0.743 local terms energy: -232.826142 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -643.567981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.567981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.567981 (E_RNA) where: Base-Base interactions energy: -452.439 where: short stacking energy: -183.279 Base-Backbone interact. energy: -1.185 local terms energy: -189.943906 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -703.842742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.842742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.842742 (E_RNA) where: Base-Base interactions energy: -491.519 where: short stacking energy: -217.765 Base-Backbone interact. energy: -1.451 local terms energy: -210.872702 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -60.573 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -552.768271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768271 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -156.631 Base-Backbone interact. energy: 0.143 local terms energy: -178.550751 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -536.413039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413039 (E_RNA) where: Base-Base interactions energy: -367.717 where: short stacking energy: -159.512 Base-Backbone interact. energy: -1.418 local terms energy: -167.277806 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -32.204 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -279.005587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.005587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.005587 (E_RNA) where: Base-Base interactions energy: -132.951 where: short stacking energy: -72.762 Base-Backbone interact. energy: -1.060 local terms energy: -144.994290 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -345.144502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.144502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.144502 (E_RNA) where: Base-Base interactions energy: -207.251 where: short stacking energy: -100.563 Base-Backbone interact. energy: 3.526 local terms energy: -141.418882 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -8.637 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -816.930513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.930513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.930513 (E_RNA) where: Base-Base interactions energy: -556.968 where: short stacking energy: -261.085 Base-Backbone interact. energy: -1.399 local terms energy: -258.563223 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -80.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -809.277400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.277400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.277400 (E_RNA) where: Base-Base interactions energy: -566.228 where: short stacking energy: -232.879 Base-Backbone interact. energy: -0.720 local terms energy: -242.329575 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -70.881 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -769.119443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.119443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.119443 (E_RNA) where: Base-Base interactions energy: -523.036 where: short stacking energy: -232.866 Base-Backbone interact. energy: 2.298 local terms energy: -248.381132 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -32.405 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: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -733.557547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.557547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.557547 (E_RNA) where: Base-Base interactions energy: -515.668 where: short stacking energy: -215.133 Base-Backbone interact. energy: -0.999 local terms energy: -216.890307 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -59.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -648.156116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.156116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.156116 (E_RNA) where: Base-Base interactions energy: -454.222 where: short stacking energy: -189.674 Base-Backbone interact. energy: 0.109 local terms energy: -194.043380 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -30.002 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -675.709113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.709113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.709113 (E_RNA) where: Base-Base interactions energy: -468.360 where: short stacking energy: -212.168 Base-Backbone interact. energy: -0.535 local terms energy: -206.813280 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -559.350948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350948 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -166.914 Base-Backbone interact. energy: -1.180 local terms energy: -173.267375 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -36.824 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -552.632206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.632206 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.442 local terms energy: -177.396137 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -242.155819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.155819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.155819 (E_RNA) where: Base-Base interactions energy: -100.020 where: short stacking energy: -80.326 Base-Backbone interact. energy: 1.241 local terms energy: -143.376588 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -339.823454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.823454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.823454 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -107.776 Base-Backbone interact. energy: -2.101 local terms energy: -137.386939 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -805.645621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.645621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.645621 (E_RNA) where: Base-Base interactions energy: -565.845 where: short stacking energy: -230.929 Base-Backbone interact. energy: -1.052 local terms energy: -238.748873 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -69.235 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -816.532685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.532685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.532685 (E_RNA) where: Base-Base interactions energy: -548.678 where: short stacking energy: -248.894 Base-Backbone interact. energy: -2.107 local terms energy: -265.746934 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -81.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -736.702734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.702734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.702734 (E_RNA) where: Base-Base interactions energy: -504.451 where: short stacking energy: -232.688 Base-Backbone interact. energy: -0.065 local terms energy: -232.186741 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -75.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -731.547184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.547184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.547184 (E_RNA) where: Base-Base interactions energy: -512.764 where: short stacking energy: -204.749 Base-Backbone interact. energy: -0.758 local terms energy: -218.024626 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -687.903321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.903321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.903321 (E_RNA) where: Base-Base interactions energy: -460.216 where: short stacking energy: -195.247 Base-Backbone interact. energy: -0.664 local terms energy: -227.022872 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -57.492 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: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -630.883855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.883855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.883855 (E_RNA) where: Base-Base interactions energy: -450.428 where: short stacking energy: -187.410 Base-Backbone interact. energy: -1.583 local terms energy: -178.872163 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.797 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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -564.515164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.515164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515164 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.132 local terms energy: -190.395658 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -33.070 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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -571.866934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866934 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.913 local terms energy: -195.747095 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -356.044795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.044795 (E_RNA) where: Base-Base interactions energy: -196.865 where: short stacking energy: -118.458 Base-Backbone interact. energy: 0.414 local terms energy: -159.594015 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -26.503 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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -214.378009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378009 (E_RNA) where: Base-Base interactions energy: -90.428 where: short stacking energy: -78.544 Base-Backbone interact. energy: -0.767 local terms energy: -123.182983 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -807.848123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.848123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.848123 (E_RNA) where: Base-Base interactions energy: -565.421 where: short stacking energy: -230.305 Base-Backbone interact. energy: 0.087 local terms energy: -242.513748 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -67.372 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -801.176950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.176950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.176950 (E_RNA) where: Base-Base interactions energy: -543.622 where: short stacking energy: -250.292 Base-Backbone interact. energy: -1.591 local terms energy: -255.964278 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -735.719438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.719438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.719438 (E_RNA) where: Base-Base interactions energy: -502.102 where: short stacking energy: -231.496 Base-Backbone interact. energy: 0.282 local terms energy: -233.899347 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -72.052 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -735.592924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.592924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.592924 (E_RNA) where: Base-Base interactions energy: -510.224 where: short stacking energy: -219.627 Base-Backbone interact. energy: 0.081 local terms energy: -225.450158 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -59.852 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -699.231488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.231488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.231488 (E_RNA) where: Base-Base interactions energy: -499.848 where: short stacking energy: -198.325 Base-Backbone interact. energy: -0.268 local terms energy: -199.115462 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -601.366021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.366021 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -169.581 Base-Backbone interact. energy: 2.882 local terms energy: -188.616849 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -619.548232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.548232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.548232 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -180.501 Base-Backbone interact. energy: -1.360 local terms energy: -178.356235 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -529.303643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.303643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.303643 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -148.826 Base-Backbone interact. energy: 1.073 local terms energy: -182.506659 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -36.611 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -337.891838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.891838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.891838 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -115.847 Base-Backbone interact. energy: 0.957 local terms energy: -132.389159 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -190.307679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.307679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.307679 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -46.023 Base-Backbone interact. energy: 3.400 local terms energy: -120.099746 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: 11.273 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -817.627283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.627283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.627283 (E_RNA) where: Base-Base interactions energy: -561.244 where: short stacking energy: -260.109 Base-Backbone interact. energy: -0.913 local terms energy: -255.470168 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -78.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -813.989955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.989955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.989955 (E_RNA) where: Base-Base interactions energy: -573.806 where: short stacking energy: -236.559 Base-Backbone interact. energy: -1.020 local terms energy: -239.164261 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -67.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -739.144824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.144824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.144824 (E_RNA) where: Base-Base interactions energy: -511.047 where: short stacking energy: -232.445 Base-Backbone interact. energy: -0.141 local terms energy: -227.956838 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -715.874553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.874553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.874553 (E_RNA) where: Base-Base interactions energy: -492.210 where: short stacking energy: -225.735 Base-Backbone interact. energy: -0.580 local terms energy: -223.084232 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -687.404770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.404770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.404770 (E_RNA) where: Base-Base interactions energy: -477.180 where: short stacking energy: -187.873 Base-Backbone interact. energy: -0.695 local terms energy: -209.529695 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -53.647 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -620.471887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.471887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.471887 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -195.983 Base-Backbone interact. energy: -0.517 local terms energy: -181.966922 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.066 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -612.475619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.475619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.475619 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -174.499 Base-Backbone interact. energy: -1.163 local terms energy: -181.114999 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -532.969186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.969186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.969186 (E_RNA) where: Base-Base interactions energy: -353.201 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.488 local terms energy: -179.279977 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -38.581 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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -339.293961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.293961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293961 (E_RNA) where: Base-Base interactions energy: -182.247 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.259 local terms energy: -156.788707 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -5.848 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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -197.027190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.027190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.027190 (E_RNA) where: Base-Base interactions energy: -87.830 where: short stacking energy: -66.551 Base-Backbone interact. energy: -0.880 local terms energy: -108.317184 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: 10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -806.008768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.008768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.008768 (E_RNA) where: Base-Base interactions energy: -558.390 where: short stacking energy: -254.754 Base-Backbone interact. energy: -1.238 local terms energy: -246.380301 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -817.298741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.298741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.298741 (E_RNA) where: Base-Base interactions energy: -569.877 where: short stacking energy: -233.675 Base-Backbone interact. energy: 0.979 local terms energy: -248.401208 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -733.192654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.192654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.192654 (E_RNA) where: Base-Base interactions energy: -500.316 where: short stacking energy: -239.570 Base-Backbone interact. energy: -0.194 local terms energy: -232.683141 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -69.185 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: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -712.535189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.535189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.535189 (E_RNA) where: Base-Base interactions energy: -480.314 where: short stacking energy: -223.111 Base-Backbone interact. energy: -0.140 local terms energy: -232.081213 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -60.405 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -702.113611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.113611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.113611 (E_RNA) where: Base-Base interactions energy: -480.365 where: short stacking energy: -196.812 Base-Backbone interact. energy: -2.076 local terms energy: -219.672515 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -34.610 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -620.689465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.689465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.689465 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -192.458 Base-Backbone interact. energy: 3.252 local terms energy: -192.937825 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -585.937646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.937646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.937646 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -172.454 Base-Backbone interact. energy: 1.587 local terms energy: -167.836811 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -37.196 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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -517.930409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.930409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.930409 (E_RNA) where: Base-Base interactions energy: -359.160 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.580 local terms energy: -158.190411 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -25.051 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -350.221127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221127 (E_RNA) where: Base-Base interactions energy: -194.399 where: short stacking energy: -110.126 Base-Backbone interact. energy: -1.204 local terms energy: -154.617400 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -191.851527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.851527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.851527 (E_RNA) where: Base-Base interactions energy: -66.424 where: short stacking energy: -54.069 Base-Backbone interact. energy: -0.676 local terms energy: -124.751420 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: 3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -816.542582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.542582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.542582 (E_RNA) where: Base-Base interactions energy: -577.266 where: short stacking energy: -240.414 Base-Backbone interact. energy: 0.253 local terms energy: -239.529253 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -810.355162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.355162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.355162 (E_RNA) where: Base-Base interactions energy: -553.143 where: short stacking energy: -256.414 Base-Backbone interact. energy: -1.601 local terms energy: -255.610995 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -76.446 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: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -735.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.595760 (E_RNA) where: Base-Base interactions energy: -502.259 where: short stacking energy: -226.724 Base-Backbone interact. energy: -0.750 local terms energy: -232.587428 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -64.760 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: 206 Temperature: 1.050000 Total energy: -726.853304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.853304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.853304 (E_RNA) where: Base-Base interactions energy: -490.454 where: short stacking energy: -224.864 Base-Backbone interact. energy: -0.915 local terms energy: -235.484099 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -703.950027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.950027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.950027 (E_RNA) where: Base-Base interactions energy: -506.319 where: short stacking energy: -208.183 Base-Backbone interact. energy: 0.070 local terms energy: -197.701137 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -594.157024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.157024 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -167.816 Base-Backbone interact. energy: 0.031 local terms energy: -186.628046 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -589.414224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414224 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -186.501 Base-Backbone interact. energy: 1.956 local terms energy: -192.515197 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -37.771 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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -543.560938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.560938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560938 (E_RNA) where: Base-Base interactions energy: -371.101 where: short stacking energy: -152.431 Base-Backbone interact. energy: 2.086 local terms energy: -174.546265 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -35.517 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -229.976782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.976782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.976782 (E_RNA) where: Base-Base interactions energy: -82.628 where: short stacking energy: -75.396 Base-Backbone interact. energy: 3.161 local terms energy: -150.509949 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -8.144 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -331.617884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.617884 (E_RNA) where: Base-Base interactions energy: -182.413 where: short stacking energy: -97.756 Base-Backbone interact. energy: -1.032 local terms energy: -148.172279 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -16.909 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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -825.323523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.323523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.323523 (E_RNA) where: Base-Base interactions energy: -581.707 where: short stacking energy: -242.042 Base-Backbone interact. energy: -1.203 local terms energy: -242.413686 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -805.801640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.801640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.801640 (E_RNA) where: Base-Base interactions energy: -547.422 where: short stacking energy: -250.516 Base-Backbone interact. energy: -0.617 local terms energy: -257.762308 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -74.758 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -735.548178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.548178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.548178 (E_RNA) where: Base-Base interactions energy: -505.476 where: short stacking energy: -233.719 Base-Backbone interact. energy: -0.828 local terms energy: -229.244399 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -61.910 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -732.188748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.188748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.188748 (E_RNA) where: Base-Base interactions energy: -509.947 where: short stacking energy: -196.010 Base-Backbone interact. energy: -0.967 local terms energy: -221.275371 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -60.404 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -716.933098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.933098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.933098 (E_RNA) where: Base-Base interactions energy: -481.192 where: short stacking energy: -215.905 Base-Backbone interact. energy: -0.543 local terms energy: -235.197991 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -71.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -610.421553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.421553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.421553 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -191.701 Base-Backbone interact. energy: 0.402 local terms energy: -182.053791 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -575.430389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430389 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.554 local terms energy: -181.284243 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -528.869237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.869237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.869237 (E_RNA) where: Base-Base interactions energy: -327.815 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.833 local terms energy: -200.220931 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -41.911 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -227.351563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.351563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.351563 (E_RNA) where: Base-Base interactions energy: -99.269 where: short stacking energy: -73.745 Base-Backbone interact. energy: 0.485 local terms energy: -128.567413 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -362.067008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.067008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.067008 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -102.933 Base-Backbone interact. energy: -1.855 local terms energy: -143.777077 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -3.621 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -838.232624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.232624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.232624 (E_RNA) where: Base-Base interactions energy: -590.963 where: short stacking energy: -242.091 Base-Backbone interact. energy: 0.422 local terms energy: -247.692391 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -795.675537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.675537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.675537 (E_RNA) where: Base-Base interactions energy: -550.618 where: short stacking energy: -253.596 Base-Backbone interact. energy: -0.317 local terms energy: -244.740575 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -75.288 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -743.887756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.887756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.887756 (E_RNA) where: Base-Base interactions energy: -516.729 where: short stacking energy: -229.937 Base-Backbone interact. energy: -0.148 local terms energy: -227.010516 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -60.640 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -723.010419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.010419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.010419 (E_RNA) where: Base-Base interactions energy: -501.120 where: short stacking energy: -215.676 Base-Backbone interact. energy: -0.685 local terms energy: -221.205949 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -66.439 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: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -706.609882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.609882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.609882 (E_RNA) where: Base-Base interactions energy: -473.051 where: short stacking energy: -223.845 Base-Backbone interact. energy: -1.449 local terms energy: -232.109991 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -25.334 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -614.905949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.905949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.905949 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -164.057 Base-Backbone interact. energy: 0.546 local terms energy: -188.984030 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -562.964448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964448 (E_RNA) where: Base-Base interactions energy: -372.081 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.823 local terms energy: -190.060170 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -35.988 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -535.736806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736806 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -149.703 Base-Backbone interact. energy: -1.033 local terms energy: -171.060368 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -32.973 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -355.886326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.886326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.886326 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -107.970 Base-Backbone interact. energy: 2.538 local terms energy: -141.971836 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -9.018 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -198.333488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.333488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.333488 (E_RNA) where: Base-Base interactions energy: -77.041 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.474 local terms energy: -120.818724 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: 5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -826.421624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.421624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.421624 (E_RNA) where: Base-Base interactions energy: -571.385 where: short stacking energy: -235.531 Base-Backbone interact. energy: -1.486 local terms energy: -253.550715 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -35.800 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -803.734021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.734021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.734021 (E_RNA) where: Base-Base interactions energy: -556.733 where: short stacking energy: -251.924 Base-Backbone interact. energy: -1.609 local terms energy: -245.391998 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -73.453 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -731.707842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.707842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.707842 (E_RNA) where: Base-Base interactions energy: -496.454 where: short stacking energy: -217.019 Base-Backbone interact. energy: -0.471 local terms energy: -234.783430 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -62.900 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -715.616787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.616787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.616787 (E_RNA) where: Base-Base interactions energy: -476.908 where: short stacking energy: -203.439 Base-Backbone interact. energy: -1.241 local terms energy: -237.468181 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -58.902 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -713.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.236635 (E_RNA) where: Base-Base interactions energy: -501.146 where: short stacking energy: -207.200 Base-Backbone interact. energy: -2.438 local terms energy: -209.652862 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -605.134519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.134519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.134519 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -183.657 Base-Backbone interact. energy: 1.067 local terms energy: -181.646803 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -561.959599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959599 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.231 local terms energy: -184.319187 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -41.537 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -549.877123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877123 (E_RNA) where: Base-Base interactions energy: -376.630 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.954 local terms energy: -172.292338 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -33.039 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -357.245635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.245635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.245635 (E_RNA) where: Base-Base interactions energy: -208.983 where: short stacking energy: -110.138 Base-Backbone interact. energy: 1.544 local terms energy: -149.807033 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -18.053 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -231.649208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.649208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.649208 (E_RNA) where: Base-Base interactions energy: -86.553 where: short stacking energy: -79.692 Base-Backbone interact. energy: 1.336 local terms energy: -146.432612 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -8.933 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -814.009838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.009838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.009838 (E_RNA) where: Base-Base interactions energy: -575.244 where: short stacking energy: -235.918 Base-Backbone interact. energy: -1.161 local terms energy: -237.605317 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -818.879965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.879965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.879965 (E_RNA) where: Base-Base interactions energy: -564.260 where: short stacking energy: -254.521 Base-Backbone interact. energy: 1.302 local terms energy: -255.922142 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -78.957 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -729.195357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.195357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.195357 (E_RNA) where: Base-Base interactions energy: -513.414 where: short stacking energy: -221.484 Base-Backbone interact. energy: 0.521 local terms energy: -216.302338 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -50.256 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -695.756497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.756497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.756497 (E_RNA) where: Base-Base interactions energy: -470.481 where: short stacking energy: -209.470 Base-Backbone interact. energy: -0.041 local terms energy: -225.234651 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -25.997 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -736.125511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.125511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.125511 (E_RNA) where: Base-Base interactions energy: -504.175 where: short stacking energy: -213.547 Base-Backbone interact. energy: 0.339 local terms energy: -232.289235 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -636.515090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.515090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.515090 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -193.634 Base-Backbone interact. energy: -0.448 local terms energy: -189.639810 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -31.070 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -567.322705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322705 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.986 local terms energy: -190.765961 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -34.812 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -556.567335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567335 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.424 local terms energy: -168.174809 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -342.555869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.555869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.555869 (E_RNA) where: Base-Base interactions energy: -200.304 where: short stacking energy: -110.733 Base-Backbone interact. energy: 1.709 local terms energy: -143.960118 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -202.169089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.169089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.169089 (E_RNA) where: Base-Base interactions energy: -89.681 where: short stacking energy: -71.492 Base-Backbone interact. energy: -1.655 local terms energy: -110.833542 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -819.057381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.057381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.057381 (E_RNA) where: Base-Base interactions energy: -582.052 where: short stacking energy: -236.917 Base-Backbone interact. energy: -1.177 local terms energy: -235.828682 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -66.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -763.733513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.733513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.733513 (E_RNA) where: Base-Base interactions energy: -525.577 where: short stacking energy: -245.529 Base-Backbone interact. energy: 0.505 local terms energy: -238.661717 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -64.788 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: 211 Temperature: 1.000000 Total energy: -775.444270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.444270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.444270 (E_RNA) where: Base-Base interactions energy: -534.365 where: short stacking energy: -240.679 Base-Backbone interact. energy: -0.933 local terms energy: -240.146978 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -729.135567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.135567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.135567 (E_RNA) where: Base-Base interactions energy: -508.111 where: short stacking energy: -210.198 Base-Backbone interact. energy: -0.445 local terms energy: -220.579354 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -56.983 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -692.165501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.165501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.165501 (E_RNA) where: Base-Base interactions energy: -460.758 where: short stacking energy: -208.789 Base-Backbone interact. energy: -1.290 local terms energy: -230.117853 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -68.106 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: 211 Temperature: 1.150000 Total energy: -612.508690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508690 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -175.017 Base-Backbone interact. energy: -1.756 local terms energy: -185.305248 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -573.558655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.558655 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -181.334 Base-Backbone interact. energy: -0.366 local terms energy: -185.861585 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -530.668131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.668131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668131 (E_RNA) where: Base-Base interactions energy: -336.725 where: short stacking energy: -146.550 Base-Backbone interact. energy: 0.393 local terms energy: -194.335913 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -31.150 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -324.604037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.604037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.604037 (E_RNA) where: Base-Base interactions energy: -182.074 where: short stacking energy: -85.769 Base-Backbone interact. energy: -1.956 local terms energy: -140.574577 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -8.080 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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -219.162161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.162161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.162161 (E_RNA) where: Base-Base interactions energy: -105.858 where: short stacking energy: -66.221 Base-Backbone interact. energy: -1.822 local terms energy: -111.482360 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -818.796887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.796887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.796887 (E_RNA) where: Base-Base interactions energy: -568.127 where: short stacking energy: -244.139 Base-Backbone interact. energy: -0.055 local terms energy: -250.614487 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -69.748 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -739.828907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.828907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.828907 (E_RNA) where: Base-Base interactions energy: -519.007 where: short stacking energy: -232.894 Base-Backbone interact. energy: -0.239 local terms energy: -220.582667 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -734.158819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.158819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.158819 (E_RNA) where: Base-Base interactions energy: -517.187 where: short stacking energy: -229.504 Base-Backbone interact. energy: -0.726 local terms energy: -216.245997 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -62.427 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -756.244063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.244063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.244063 (E_RNA) where: Base-Base interactions energy: -520.638 where: short stacking energy: -229.105 Base-Backbone interact. energy: -1.797 local terms energy: -233.809128 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -74.685 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: 212 Temperature: 1.100000 Total energy: -679.929145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.929145 (E_RNA) where: Base-Base interactions energy: -467.275 where: short stacking energy: -211.048 Base-Backbone interact. energy: -0.175 local terms energy: -212.479179 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -632.070991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.070991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.070991 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -201.297 Base-Backbone interact. energy: -0.735 local terms energy: -188.231073 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -41.957 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -543.562368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.562368 (E_RNA) where: Base-Base interactions energy: -355.038 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.263 local terms energy: -188.262171 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -36.307 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -541.306128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.306128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.306128 (E_RNA) where: Base-Base interactions energy: -373.340 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.839 local terms energy: -167.126629 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -36.323 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -321.264888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.264888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.264888 (E_RNA) where: Base-Base interactions energy: -181.589 where: short stacking energy: -98.079 Base-Backbone interact. energy: -0.732 local terms energy: -138.943656 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -226.807740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.807740 (E_RNA) where: Base-Base interactions energy: -109.470 where: short stacking energy: -77.021 Base-Backbone interact. energy: -0.770 local terms energy: -116.567859 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -824.792767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.792767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.792767 (E_RNA) where: Base-Base interactions energy: -585.788 where: short stacking energy: -245.621 Base-Backbone interact. energy: -1.521 local terms energy: -237.483359 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -32.729 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -768.424634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.424634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.424634 (E_RNA) where: Base-Base interactions energy: -526.453 where: short stacking energy: -222.143 Base-Backbone interact. energy: -0.153 local terms energy: -241.818133 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -727.039255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.039255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.039255 (E_RNA) where: Base-Base interactions energy: -502.058 where: short stacking energy: -224.434 Base-Backbone interact. energy: 0.018 local terms energy: -224.999225 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -780.347310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.347310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.347310 (E_RNA) where: Base-Base interactions energy: -543.581 where: short stacking energy: -239.900 Base-Backbone interact. energy: -2.011 local terms energy: -234.755428 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -73.733 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -683.289661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.289661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.289661 (E_RNA) where: Base-Base interactions energy: -461.083 where: short stacking energy: -207.579 Base-Backbone interact. energy: -0.241 local terms energy: -221.965000 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -65.459 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -622.643904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.643904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.643904 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -183.264 Base-Backbone interact. energy: 0.034 local terms energy: -193.918951 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -573.736732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736732 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -180.908 Base-Backbone interact. energy: 0.755 local terms energy: -194.001670 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -37.021 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -590.282616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282616 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.172 local terms energy: -179.619231 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -40.265 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -393.194935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.194935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.194935 (E_RNA) where: Base-Base interactions energy: -233.136 where: short stacking energy: -113.384 Base-Backbone interact. energy: 0.247 local terms energy: -160.305810 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -257.035682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.035682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.035682 (E_RNA) where: Base-Base interactions energy: -103.484 where: short stacking energy: -78.871 Base-Backbone interact. energy: -0.407 local terms energy: -153.144514 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -11.017 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -816.349022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.349022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.349022 (E_RNA) where: Base-Base interactions energy: -568.156 where: short stacking energy: -241.543 Base-Backbone interact. energy: -0.435 local terms energy: -247.758135 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -773.386654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.386654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.386654 (E_RNA) where: Base-Base interactions energy: -533.291 where: short stacking energy: -221.079 Base-Backbone interact. energy: -1.216 local terms energy: -238.879288 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -70.270 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -797.256434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.256434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.256434 (E_RNA) where: Base-Base interactions energy: -553.386 where: short stacking energy: -250.739 Base-Backbone interact. energy: -1.083 local terms energy: -242.787653 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -32.458 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -719.430386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.430386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.430386 (E_RNA) where: Base-Base interactions energy: -497.598 where: short stacking energy: -216.411 Base-Backbone interact. energy: -0.230 local terms energy: -221.602855 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -702.828855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.828855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.828855 (E_RNA) where: Base-Base interactions energy: -468.664 where: short stacking energy: -215.596 Base-Backbone interact. energy: -1.164 local terms energy: -233.000421 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -64.939 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -622.700634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.700634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.700634 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -190.457 Base-Backbone interact. energy: 1.523 local terms energy: -181.582763 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -34.132 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -608.445979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.445979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445979 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -173.268 Base-Backbone interact. energy: 0.528 local terms energy: -188.166496 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -550.144474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144474 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -154.463 Base-Backbone interact. energy: -1.546 local terms energy: -178.915035 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -395.906596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.906596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.906596 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -106.435 Base-Backbone interact. energy: -0.122 local terms energy: -163.621879 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -17.761 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -205.104072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.104072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.104072 (E_RNA) where: Base-Base interactions energy: -81.504 where: short stacking energy: -75.832 Base-Backbone interact. energy: 0.668 local terms energy: -124.268568 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -800.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.018665 (E_RNA) where: Base-Base interactions energy: -566.232 where: short stacking energy: -238.990 Base-Backbone interact. energy: -1.785 local terms energy: -232.001817 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -760.571994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.571994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.571994 (E_RNA) where: Base-Base interactions energy: -529.141 where: short stacking energy: -229.060 Base-Backbone interact. energy: -0.751 local terms energy: -230.680212 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -793.774529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.774529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.774529 (E_RNA) where: Base-Base interactions energy: -539.279 where: short stacking energy: -243.634 Base-Backbone interact. energy: -0.964 local terms energy: -253.531761 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -77.996 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -714.847820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.847820 (E_RNA) where: Base-Base interactions energy: -491.091 where: short stacking energy: -226.354 Base-Backbone interact. energy: -0.514 local terms energy: -223.242645 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -676.871274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.871274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.871274 (E_RNA) where: Base-Base interactions energy: -462.894 where: short stacking energy: -202.061 Base-Backbone interact. energy: 0.080 local terms energy: -214.057207 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -57.165 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -639.466790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.466790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.466790 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -192.844 Base-Backbone interact. energy: -1.978 local terms energy: -187.385836 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -601.269702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.269702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269702 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -179.340 Base-Backbone interact. energy: -2.102 local terms energy: -193.467251 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -42.775 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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -521.465296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.465296 (E_RNA) where: Base-Base interactions energy: -347.785 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.298 local terms energy: -173.382269 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -374.515168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515168 (E_RNA) where: Base-Base interactions energy: -224.517 where: short stacking energy: -106.925 Base-Backbone interact. energy: 0.969 local terms energy: -150.967378 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -12.589 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -207.325115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.325115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.325115 (E_RNA) where: Base-Base interactions energy: -78.388 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.988 local terms energy: -127.949115 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -812.296601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.296601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.296601 (E_RNA) where: Base-Base interactions energy: -566.800 where: short stacking energy: -244.062 Base-Backbone interact. energy: -0.450 local terms energy: -245.047372 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -743.665673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.665673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.665673 (E_RNA) where: Base-Base interactions energy: -511.615 where: short stacking energy: -208.935 Base-Backbone interact. energy: -0.025 local terms energy: -232.025530 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -60.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -776.603514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.603514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.603514 (E_RNA) where: Base-Base interactions energy: -551.912 where: short stacking energy: -236.539 Base-Backbone interact. energy: -2.619 local terms energy: -222.072141 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -720.965680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.965680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.965680 (E_RNA) where: Base-Base interactions energy: -489.653 where: short stacking energy: -214.110 Base-Backbone interact. energy: -1.619 local terms energy: -229.693801 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -62.210 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -692.398144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.398144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.398144 (E_RNA) where: Base-Base interactions energy: -476.090 where: short stacking energy: -211.039 Base-Backbone interact. energy: -0.752 local terms energy: -215.555272 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -642.166523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.166523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.166523 (E_RNA) where: Base-Base interactions energy: -453.198 where: short stacking energy: -188.896 Base-Backbone interact. energy: 0.984 local terms energy: -189.952839 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -43.498 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: 216 Temperature: 1.200000 Total energy: -596.466521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466521 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -172.429 Base-Backbone interact. energy: 0.057 local terms energy: -181.593380 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -35.753 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -536.495094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.495094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.495094 (E_RNA) where: Base-Base interactions energy: -361.734 where: short stacking energy: -157.145 Base-Backbone interact. energy: -2.390 local terms energy: -172.371034 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -31.232 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -389.303643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.303643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.303643 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -115.138 Base-Backbone interact. energy: -1.031 local terms energy: -153.346944 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -14.460 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: 216 Temperature: 1.350000 Total energy: -213.206603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.206603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.206603 (E_RNA) where: Base-Base interactions energy: -76.163 where: short stacking energy: -59.349 Base-Backbone interact. energy: 0.368 local terms energy: -137.411619 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: 2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -823.637981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.637981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.637981 (E_RNA) where: Base-Base interactions energy: -580.562 where: short stacking energy: -238.034 Base-Backbone interact. energy: 0.821 local terms energy: -243.897111 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -66.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -787.688490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.688490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.688490 (E_RNA) where: Base-Base interactions energy: -535.374 where: short stacking energy: -244.574 Base-Backbone interact. energy: -1.343 local terms energy: -250.971972 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -745.292503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.292503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.292503 (E_RNA) where: Base-Base interactions energy: -519.577 where: short stacking energy: -214.125 Base-Backbone interact. energy: -0.854 local terms energy: -224.861246 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -700.888158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.888158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.888158 (E_RNA) where: Base-Base interactions energy: -461.204 where: short stacking energy: -217.271 Base-Backbone interact. energy: -1.069 local terms energy: -238.615402 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -690.271874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.271874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.271874 (E_RNA) where: Base-Base interactions energy: -470.281 where: short stacking energy: -205.149 Base-Backbone interact. energy: 1.221 local terms energy: -221.211779 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -63.201 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -626.286866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.286866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.286866 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.889 local terms energy: -187.939096 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -42.472 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -598.594481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594481 (E_RNA) where: Base-Base interactions energy: -420.076 where: short stacking energy: -171.751 Base-Backbone interact. energy: 0.916 local terms energy: -179.434846 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -525.986623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.986623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.986623 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -162.436 Base-Backbone interact. energy: 0.953 local terms energy: -171.913135 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -406.820784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.820784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.820784 (E_RNA) where: Base-Base interactions energy: -261.401 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.935 local terms energy: -144.484904 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -16.578 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -222.997874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.997874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.997874 (E_RNA) where: Base-Base interactions energy: -68.164 where: short stacking energy: -65.597 Base-Backbone interact. energy: -0.485 local terms energy: -154.348919 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -809.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.612963 (E_RNA) where: Base-Base interactions energy: -560.426 where: short stacking energy: -243.141 Base-Backbone interact. energy: -1.930 local terms energy: -247.257059 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -818.287006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.287006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.287006 (E_RNA) where: Base-Base interactions energy: -576.265 where: short stacking energy: -253.431 Base-Backbone interact. energy: -0.688 local terms energy: -241.334465 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -71.880 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -721.963559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.963559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.963559 (E_RNA) where: Base-Base interactions energy: -491.025 where: short stacking energy: -213.203 Base-Backbone interact. energy: -0.473 local terms energy: -230.465969 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -727.525436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.525436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.525436 (E_RNA) where: Base-Base interactions energy: -517.138 where: short stacking energy: -213.825 Base-Backbone interact. energy: -0.256 local terms energy: -210.131458 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -686.936761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.936761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.936761 (E_RNA) where: Base-Base interactions energy: -466.034 where: short stacking energy: -220.635 Base-Backbone interact. energy: -1.062 local terms energy: -219.840603 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -616.838250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.838250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.838250 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -177.769 Base-Backbone interact. energy: -1.135 local terms energy: -193.590444 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.198 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: 218 Temperature: 1.200000 Total energy: -636.827514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.827514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.827514 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -194.545 Base-Backbone interact. energy: 0.064 local terms energy: -201.933480 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -55.357 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -552.827468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827468 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.217 local terms energy: -172.598409 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -359.774901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.774901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.774901 (E_RNA) where: Base-Base interactions energy: -204.343 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.247 local terms energy: -155.184924 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -197.228096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.228096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.228096 (E_RNA) where: Base-Base interactions energy: -65.966 where: short stacking energy: -41.335 Base-Backbone interact. energy: -1.404 local terms energy: -129.858421 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: 10.032 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: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -815.352759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.352759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.352759 (E_RNA) where: Base-Base interactions energy: -565.382 where: short stacking energy: -262.045 Base-Backbone interact. energy: -1.163 local terms energy: -248.808295 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -32.026 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -810.717885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.717885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.717885 (E_RNA) where: Base-Base interactions energy: -569.881 where: short stacking energy: -244.385 Base-Backbone interact. energy: -0.371 local terms energy: -240.466500 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -721.063773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.063773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.063773 (E_RNA) where: Base-Base interactions energy: -503.789 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.340 local terms energy: -216.934473 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -62.247 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -731.133127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.133127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.133127 (E_RNA) where: Base-Base interactions energy: -505.530 where: short stacking energy: -201.393 Base-Backbone interact. energy: -0.978 local terms energy: -224.624586 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -59.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -690.537587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.537587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.537587 (E_RNA) where: Base-Base interactions energy: -463.185 where: short stacking energy: -200.377 Base-Backbone interact. energy: -0.174 local terms energy: -227.178212 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -624.739584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.739584 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -189.866 Base-Backbone interact. energy: 0.749 local terms energy: -199.052738 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -613.503155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.503155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.503155 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -183.397 Base-Backbone interact. energy: -0.973 local terms energy: -197.058111 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -531.204382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.204382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.204382 (E_RNA) where: Base-Base interactions energy: -348.238 where: short stacking energy: -162.943 Base-Backbone interact. energy: 0.330 local terms energy: -183.296845 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -32.890 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: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -351.329225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.329225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.329225 (E_RNA) where: Base-Base interactions energy: -190.531 where: short stacking energy: -105.431 Base-Backbone interact. energy: -1.097 local terms energy: -159.701601 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -201.023542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.023542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.023542 (E_RNA) where: Base-Base interactions energy: -60.657 where: short stacking energy: -36.223 Base-Backbone interact. energy: -0.519 local terms energy: -139.847434 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -828.808003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.808003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.808003 (E_RNA) where: Base-Base interactions energy: -576.065 where: short stacking energy: -249.417 Base-Backbone interact. energy: -0.325 local terms energy: -252.417198 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -69.871 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: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -800.336955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.336955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.336955 (E_RNA) where: Base-Base interactions energy: -549.433 where: short stacking energy: -257.613 Base-Backbone interact. energy: -0.050 local terms energy: -250.854806 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -73.523 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -751.288970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.288970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.288970 (E_RNA) where: Base-Base interactions energy: -525.225 where: short stacking energy: -224.239 Base-Backbone interact. energy: -1.868 local terms energy: -224.195199 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -57.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -710.080100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.080100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.080100 (E_RNA) where: Base-Base interactions energy: -483.684 where: short stacking energy: -208.019 Base-Backbone interact. energy: -0.582 local terms energy: -225.814002 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -66.428 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -680.439271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.439271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.439271 (E_RNA) where: Base-Base interactions energy: -474.614 where: short stacking energy: -213.780 Base-Backbone interact. energy: -0.562 local terms energy: -205.262703 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -631.837947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.837947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.837947 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -184.106 Base-Backbone interact. energy: -0.576 local terms energy: -197.788542 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -49.381 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -622.088741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.088741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.088741 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -180.511 Base-Backbone interact. energy: -0.113 local terms energy: -190.350404 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -38.924 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -535.161151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.161151 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.424 local terms energy: -180.788383 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -25.061 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -343.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.423568 (E_RNA) where: Base-Base interactions energy: -197.402 where: short stacking energy: -104.038 Base-Backbone interact. energy: -2.122 local terms energy: -143.900123 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -201.760068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.760068 (E_RNA) where: Base-Base interactions energy: -84.401 where: short stacking energy: -72.086 Base-Backbone interact. energy: 3.169 local terms energy: -120.528000 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: 13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -813.536165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.536165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.536165 (E_RNA) where: Base-Base interactions energy: -569.350 where: short stacking energy: -244.240 Base-Backbone interact. energy: 4.419 local terms energy: -248.605287 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -805.840661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.840661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.840661 (E_RNA) where: Base-Base interactions energy: -550.351 where: short stacking energy: -264.571 Base-Backbone interact. energy: 1.427 local terms energy: -256.916968 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -79.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -735.272447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.272447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.272447 (E_RNA) where: Base-Base interactions energy: -507.419 where: short stacking energy: -215.119 Base-Backbone interact. energy: -0.147 local terms energy: -227.706893 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -698.562975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.562975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.562975 (E_RNA) where: Base-Base interactions energy: -484.670 where: short stacking energy: -216.187 Base-Backbone interact. energy: 0.751 local terms energy: -214.643879 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -59.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -678.957246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.957246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.957246 (E_RNA) where: Base-Base interactions energy: -468.061 where: short stacking energy: -192.363 Base-Backbone interact. energy: -1.204 local terms energy: -209.692725 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -32.877 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -636.815049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.815049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.815049 (E_RNA) where: Base-Base interactions energy: -454.077 where: short stacking energy: -201.760 Base-Backbone interact. energy: 0.558 local terms energy: -183.296731 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -599.449134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.449134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.449134 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -183.216 Base-Backbone interact. energy: 1.710 local terms energy: -182.070700 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -36.463 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -555.573592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573592 (E_RNA) where: Base-Base interactions energy: -376.626 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.994 local terms energy: -177.953749 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -373.768672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.768672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.768672 (E_RNA) where: Base-Base interactions energy: -208.331 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.556 local terms energy: -164.880817 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -217.586657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.586657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.586657 (E_RNA) where: Base-Base interactions energy: -88.526 where: short stacking energy: -82.347 Base-Backbone interact. energy: 1.185 local terms energy: -130.246360 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -815.879282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.879282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.879282 (E_RNA) where: Base-Base interactions energy: -565.354 where: short stacking energy: -250.467 Base-Backbone interact. energy: -0.831 local terms energy: -249.694606 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -78.217 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -803.260183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.260183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.260183 (E_RNA) where: Base-Base interactions energy: -569.001 where: short stacking energy: -238.686 Base-Backbone interact. energy: -0.449 local terms energy: -233.810705 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -66.170 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -753.638270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.638270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.638270 (E_RNA) where: Base-Base interactions energy: -524.440 where: short stacking energy: -230.541 Base-Backbone interact. energy: -2.714 local terms energy: -226.484546 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -29.720 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: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -710.007977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.007977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.007977 (E_RNA) where: Base-Base interactions energy: -472.750 where: short stacking energy: -213.798 Base-Backbone interact. energy: -0.692 local terms energy: -236.566274 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -637.077726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.077726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.077726 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -170.249 Base-Backbone interact. energy: -1.331 local terms energy: -191.327211 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -678.927517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.927517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.927517 (E_RNA) where: Base-Base interactions energy: -460.461 where: short stacking energy: -205.519 Base-Backbone interact. energy: -0.185 local terms energy: -218.282033 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -587.637492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.637492 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -180.377 Base-Backbone interact. energy: -0.864 local terms energy: -185.934740 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -516.956243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.956243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.956243 (E_RNA) where: Base-Base interactions energy: -352.517 where: short stacking energy: -139.319 Base-Backbone interact. energy: 5.578 local terms energy: -170.017217 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -351.808656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.808656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.808656 (E_RNA) where: Base-Base interactions energy: -185.116 where: short stacking energy: -104.558 Base-Backbone interact. energy: -1.197 local terms energy: -165.495640 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -213.209538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.209538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.209538 (E_RNA) where: Base-Base interactions energy: -94.916 where: short stacking energy: -75.842 Base-Backbone interact. energy: 3.321 local terms energy: -121.614316 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -819.411093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.411093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.411093 (E_RNA) where: Base-Base interactions energy: -568.518 where: short stacking energy: -255.694 Base-Backbone interact. energy: -0.675 local terms energy: -250.217737 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -77.824 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -815.479913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.479913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.479913 (E_RNA) where: Base-Base interactions energy: -561.750 where: short stacking energy: -247.488 Base-Backbone interact. energy: -0.120 local terms energy: -253.609686 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -752.089815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.089815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.089815 (E_RNA) where: Base-Base interactions energy: -519.475 where: short stacking energy: -228.303 Base-Backbone interact. energy: -0.958 local terms energy: -231.657111 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -65.313 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -702.945671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.945671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.945671 (E_RNA) where: Base-Base interactions energy: -480.828 where: short stacking energy: -210.154 Base-Backbone interact. energy: -0.120 local terms energy: -221.997787 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -644.890302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.890302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.890302 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -185.745 Base-Backbone interact. energy: -1.278 local terms energy: -212.925362 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -679.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.138596 (E_RNA) where: Base-Base interactions energy: -465.367 where: short stacking energy: -210.995 Base-Backbone interact. energy: -0.728 local terms energy: -213.043575 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -57.262 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -562.711786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.711786 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.413 local terms energy: -179.593719 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -533.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.385570 (E_RNA) where: Base-Base interactions energy: -361.386 where: short stacking energy: -156.352 Base-Backbone interact. energy: -1.723 local terms energy: -170.277015 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -31.996 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -338.666561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.666561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.666561 (E_RNA) where: Base-Base interactions energy: -198.707 where: short stacking energy: -97.848 Base-Backbone interact. energy: 2.265 local terms energy: -142.224818 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -216.249585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.249585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.249585 (E_RNA) where: Base-Base interactions energy: -79.728 where: short stacking energy: -72.573 Base-Backbone interact. energy: 0.389 local terms energy: -136.911014 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: 2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -830.039135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.039135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.039135 (E_RNA) where: Base-Base interactions energy: -582.419 where: short stacking energy: -245.927 Base-Backbone interact. energy: -0.619 local terms energy: -247.000290 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -65.872 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: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -793.665812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.665812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.665812 (E_RNA) where: Base-Base interactions energy: -549.252 where: short stacking energy: -243.114 Base-Backbone interact. energy: -1.568 local terms energy: -242.846138 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -77.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -744.710775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.710775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.710775 (E_RNA) where: Base-Base interactions energy: -512.580 where: short stacking energy: -219.615 Base-Backbone interact. energy: -1.629 local terms energy: -230.501968 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -60.546 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: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -729.643503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.643503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.643503 (E_RNA) where: Base-Base interactions energy: -502.394 where: short stacking energy: -223.581 Base-Backbone interact. energy: -0.367 local terms energy: -226.882394 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -674.872440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.872440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.872440 (E_RNA) where: Base-Base interactions energy: -465.740 where: short stacking energy: -189.698 Base-Backbone interact. energy: -1.711 local terms energy: -207.422063 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -44.466 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -645.186717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.186717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.186717 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -181.148 Base-Backbone interact. energy: 2.090 local terms energy: -208.349565 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -44.926 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -554.551231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.551231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.551231 (E_RNA) where: Base-Base interactions energy: -365.119 where: short stacking energy: -164.284 Base-Backbone interact. energy: 0.356 local terms energy: -189.788038 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -560.448930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.448930 (E_RNA) where: Base-Base interactions energy: -403.092 where: short stacking energy: -169.815 Base-Backbone interact. energy: 1.870 local terms energy: -159.227245 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -36.521 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -351.196529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.196529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.196529 (E_RNA) where: Base-Base interactions energy: -204.946 where: short stacking energy: -94.289 Base-Backbone interact. energy: 1.283 local terms energy: -147.533184 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -5.612 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -213.705464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.705464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.705464 (E_RNA) where: Base-Base interactions energy: -96.702 where: short stacking energy: -72.312 Base-Backbone interact. energy: -0.357 local terms energy: -116.647100 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -1.508 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -822.571463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.571463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.571463 (E_RNA) where: Base-Base interactions energy: -569.317 where: short stacking energy: -241.299 Base-Backbone interact. energy: -1.369 local terms energy: -251.885347 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -70.428 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -795.222827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.222827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.222827 (E_RNA) where: Base-Base interactions energy: -561.828 where: short stacking energy: -244.860 Base-Backbone interact. energy: -1.275 local terms energy: -232.119550 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -749.166827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.166827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.166827 (E_RNA) where: Base-Base interactions energy: -517.743 where: short stacking energy: -214.359 Base-Backbone interact. energy: -0.708 local terms energy: -230.716272 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -65.052 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -734.422109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.422109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.422109 (E_RNA) where: Base-Base interactions energy: -511.463 where: short stacking energy: -233.057 Base-Backbone interact. energy: -0.707 local terms energy: -222.252614 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -681.184569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.184569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.184569 (E_RNA) where: Base-Base interactions energy: -480.870 where: short stacking energy: -197.924 Base-Backbone interact. energy: -2.233 local terms energy: -198.081629 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -642.796568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.796568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.796568 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.951 local terms energy: -201.097294 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -577.096933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096933 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -182.692 Base-Backbone interact. energy: 0.472 local terms energy: -198.457558 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -43.937 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: 225 Temperature: 1.250000 Total energy: -566.338035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338035 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -170.232 Base-Backbone interact. energy: -1.057 local terms energy: -164.566127 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -30.274 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -420.676671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.676671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.676671 (E_RNA) where: Base-Base interactions energy: -250.658 where: short stacking energy: -116.873 Base-Backbone interact. energy: 1.290 local terms energy: -171.308618 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -22.061 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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -193.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.930780 (E_RNA) where: Base-Base interactions energy: -60.303 where: short stacking energy: -55.169 Base-Backbone interact. energy: -0.484 local terms energy: -133.143245 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -804.001298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.001298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.001298 (E_RNA) where: Base-Base interactions energy: -550.741 where: short stacking energy: -231.837 Base-Backbone interact. energy: -0.168 local terms energy: -253.091693 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -72.702 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -823.894485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.894485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.894485 (E_RNA) where: Base-Base interactions energy: -579.391 where: short stacking energy: -226.538 Base-Backbone interact. energy: -0.603 local terms energy: -243.900522 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -751.498470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.498470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.498470 (E_RNA) where: Base-Base interactions energy: -518.132 where: short stacking energy: -207.036 Base-Backbone interact. energy: -0.351 local terms energy: -233.015856 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -750.132024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.132024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.132024 (E_RNA) where: Base-Base interactions energy: -535.261 where: short stacking energy: -243.177 Base-Backbone interact. energy: 1.744 local terms energy: -216.614692 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -65.700 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: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -679.013518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.013518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.013518 (E_RNA) where: Base-Base interactions energy: -463.975 where: short stacking energy: -197.880 Base-Backbone interact. energy: -0.385 local terms energy: -214.653664 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -49.510 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -602.153615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153615 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -171.800 Base-Backbone interact. energy: -1.874 local terms energy: -198.067518 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -30.917 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: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -601.919584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919584 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -190.634 Base-Backbone interact. energy: -0.375 local terms energy: -183.427476 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -544.975578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.975578 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -166.990 Base-Backbone interact. energy: -1.479 local terms energy: -160.567843 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -29.548 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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -422.843238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.843238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.843238 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -113.612 Base-Backbone interact. energy: -2.173 local terms energy: -164.613940 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -227.087723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.087723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.087723 (E_RNA) where: Base-Base interactions energy: -92.059 where: short stacking energy: -50.224 Base-Backbone interact. energy: 2.377 local terms energy: -137.406579 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: 6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -815.735348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.735348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.735348 (E_RNA) where: Base-Base interactions energy: -555.375 where: short stacking energy: -232.961 Base-Backbone interact. energy: -1.641 local terms energy: -258.719368 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -807.840542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.840542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.840542 (E_RNA) where: Base-Base interactions energy: -560.034 where: short stacking energy: -249.012 Base-Backbone interact. energy: -1.196 local terms energy: -246.610957 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -73.099 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -774.967281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.967281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.967281 (E_RNA) where: Base-Base interactions energy: -557.266 where: short stacking energy: -228.596 Base-Backbone interact. energy: -0.357 local terms energy: -217.344577 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -722.177500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.177500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.177500 (E_RNA) where: Base-Base interactions energy: -509.105 where: short stacking energy: -215.523 Base-Backbone interact. energy: -1.425 local terms energy: -211.648353 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -670.275357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.275357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.275357 (E_RNA) where: Base-Base interactions energy: -460.532 where: short stacking energy: -212.317 Base-Backbone interact. energy: -0.109 local terms energy: -209.634503 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -599.675515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.675515 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -177.304 Base-Backbone interact. energy: -0.382 local terms energy: -182.811292 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -546.487145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.487145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.487145 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -146.849 Base-Backbone interact. energy: -1.615 local terms energy: -169.904269 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -511.253837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.253837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.253837 (E_RNA) where: Base-Base interactions energy: -340.750 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.432 local terms energy: -170.072796 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -383.995466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.995466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.995466 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -115.246 Base-Backbone interact. energy: 1.706 local terms energy: -159.583415 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -214.319941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.319941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.319941 (E_RNA) where: Base-Base interactions energy: -99.027 where: short stacking energy: -79.827 Base-Backbone interact. energy: 1.261 local terms energy: -116.553473 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: 3.284 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -812.955194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.955194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.955194 (E_RNA) where: Base-Base interactions energy: -566.979 where: short stacking energy: -245.575 Base-Backbone interact. energy: -1.407 local terms energy: -244.569178 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -34.080 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -796.483950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.483950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.483950 (E_RNA) where: Base-Base interactions energy: -554.657 where: short stacking energy: -235.967 Base-Backbone interact. energy: -0.777 local terms energy: -241.050505 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -33.938 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -738.573308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.573308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.573308 (E_RNA) where: Base-Base interactions energy: -512.256 where: short stacking energy: -217.303 Base-Backbone interact. energy: -0.720 local terms energy: -225.597049 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -723.169064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.169064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.169064 (E_RNA) where: Base-Base interactions energy: -511.669 where: short stacking energy: -220.153 Base-Backbone interact. energy: 0.803 local terms energy: -212.302761 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -63.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -662.862595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.862595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.862595 (E_RNA) where: Base-Base interactions energy: -461.088 where: short stacking energy: -187.625 Base-Backbone interact. energy: 2.443 local terms energy: -204.217820 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -635.558449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.558449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.558449 (E_RNA) where: Base-Base interactions energy: -435.573 where: short stacking energy: -191.627 Base-Backbone interact. energy: -0.503 local terms energy: -199.482176 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -537.723770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.723770 (E_RNA) where: Base-Base interactions energy: -358.189 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.788 local terms energy: -178.746370 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -553.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.398790 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.427 local terms energy: -180.247598 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -38.655 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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -352.471492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.471492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.471492 (E_RNA) where: Base-Base interactions energy: -198.647 where: short stacking energy: -95.357 Base-Backbone interact. energy: 0.033 local terms energy: -153.857682 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -21.925 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -231.695889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.695889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.695889 (E_RNA) where: Base-Base interactions energy: -103.600 where: short stacking energy: -62.112 Base-Backbone interact. energy: 0.870 local terms energy: -128.966159 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -814.614004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.614004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.614004 (E_RNA) where: Base-Base interactions energy: -566.054 where: short stacking energy: -254.376 Base-Backbone interact. energy: 0.172 local terms energy: -248.732049 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -73.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -804.381984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.381984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.381984 (E_RNA) where: Base-Base interactions energy: -556.426 where: short stacking energy: -243.498 Base-Backbone interact. energy: -2.009 local terms energy: -245.947486 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -75.304 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: 229 Temperature: 1.000000 Total energy: -753.648616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.648616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.648616 (E_RNA) where: Base-Base interactions energy: -542.353 where: short stacking energy: -224.630 Base-Backbone interact. energy: -1.043 local terms energy: -210.252407 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -56.220 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -745.636635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.636635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.636635 (E_RNA) where: Base-Base interactions energy: -520.130 where: short stacking energy: -222.735 Base-Backbone interact. energy: -0.203 local terms energy: -225.303295 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -69.434 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -657.857679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.857679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.857679 (E_RNA) where: Base-Base interactions energy: -453.492 where: short stacking energy: -196.300 Base-Backbone interact. energy: -0.300 local terms energy: -204.065467 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -625.693119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.693119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.693119 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -187.502 Base-Backbone interact. energy: 0.439 local terms energy: -198.008233 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -542.260011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260011 (E_RNA) where: Base-Base interactions energy: -379.813 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.940 local terms energy: -161.507490 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -551.656871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.656871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656871 (E_RNA) where: Base-Base interactions energy: -372.117 where: short stacking energy: -176.855 Base-Backbone interact. energy: -2.708 local terms energy: -176.831783 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -351.661930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.661930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.661930 (E_RNA) where: Base-Base interactions energy: -199.648 where: short stacking energy: -99.998 Base-Backbone interact. energy: -1.832 local terms energy: -150.182474 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -16.647 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -246.997676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.997676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.997676 (E_RNA) where: Base-Base interactions energy: -102.269 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.334 local terms energy: -144.395071 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -30.542 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: 230 Temperature: 0.900000 Total energy: -824.020572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.020572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.020572 (E_RNA) where: Base-Base interactions energy: -567.019 where: short stacking energy: -253.525 Base-Backbone interact. energy: 0.385 local terms energy: -257.387200 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -72.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -794.012025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.012025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.012025 (E_RNA) where: Base-Base interactions energy: -547.881 where: short stacking energy: -249.328 Base-Backbone interact. energy: 1.657 local terms energy: -247.787787 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -754.459957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.459957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.459957 (E_RNA) where: Base-Base interactions energy: -518.624 where: short stacking energy: -227.412 Base-Backbone interact. energy: -0.823 local terms energy: -235.013481 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -65.128 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -736.032753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.032753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.032753 (E_RNA) where: Base-Base interactions energy: -518.101 where: short stacking energy: -220.754 Base-Backbone interact. energy: -0.509 local terms energy: -217.422858 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -689.383837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.383837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.383837 (E_RNA) where: Base-Base interactions energy: -471.444 where: short stacking energy: -202.440 Base-Backbone interact. energy: 1.616 local terms energy: -219.556130 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -603.078904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.078904 (E_RNA) where: Base-Base interactions energy: -408.003 where: short stacking energy: -175.030 Base-Backbone interact. energy: 0.103 local terms energy: -195.178660 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -554.611162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611162 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -157.047 Base-Backbone interact. energy: -2.647 local terms energy: -172.917911 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -33.454 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -527.613340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.613340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.613340 (E_RNA) where: Base-Base interactions energy: -351.056 where: short stacking energy: -155.096 Base-Backbone interact. energy: 1.624 local terms energy: -178.181622 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -30.169 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -340.143366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143366 (E_RNA) where: Base-Base interactions energy: -200.371 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.452 local terms energy: -139.320243 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -197.176420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.176420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.176420 (E_RNA) where: Base-Base interactions energy: -79.765 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.166 local terms energy: -117.246139 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: 3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -826.589547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.589547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.589547 (E_RNA) where: Base-Base interactions energy: -580.856 where: short stacking energy: -241.333 Base-Backbone interact. energy: -0.378 local terms energy: -245.355053 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -804.379974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.379974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.379974 (E_RNA) where: Base-Base interactions energy: -559.245 where: short stacking energy: -251.096 Base-Backbone interact. energy: -1.230 local terms energy: -243.904477 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -73.367 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -754.957840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.957840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.957840 (E_RNA) where: Base-Base interactions energy: -511.811 where: short stacking energy: -234.693 Base-Backbone interact. energy: -0.186 local terms energy: -242.960577 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -72.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -742.980308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.980308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.980308 (E_RNA) where: Base-Base interactions energy: -524.308 where: short stacking energy: -211.716 Base-Backbone interact. energy: -0.348 local terms energy: -218.323898 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -58.152 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: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -718.484479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.484479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.484479 (E_RNA) where: Base-Base interactions energy: -483.420 where: short stacking energy: -216.077 Base-Backbone interact. energy: 0.752 local terms energy: -235.817111 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -589.989432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989432 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -176.732 Base-Backbone interact. energy: -0.409 local terms energy: -190.211660 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -594.351776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.351776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351776 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -180.656 Base-Backbone interact. energy: -1.921 local terms energy: -196.332798 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -531.185652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.185652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.185652 (E_RNA) where: Base-Base interactions energy: -354.852 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.269 local terms energy: -176.065056 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -353.264767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.264767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264767 (E_RNA) where: Base-Base interactions energy: -215.192 where: short stacking energy: -126.288 Base-Backbone interact. energy: -0.112 local terms energy: -137.961130 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -185.701812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.701812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.701812 (E_RNA) where: Base-Base interactions energy: -66.594 where: short stacking energy: -62.552 Base-Backbone interact. energy: 3.002 local terms energy: -122.109982 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -821.518722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.518722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.518722 (E_RNA) where: Base-Base interactions energy: -565.946 where: short stacking energy: -236.478 Base-Backbone interact. energy: -0.230 local terms energy: -255.343203 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -72.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -800.561697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.561697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.561697 (E_RNA) where: Base-Base interactions energy: -545.771 where: short stacking energy: -242.140 Base-Backbone interact. energy: 0.146 local terms energy: -254.936011 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -762.135605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.135605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.135605 (E_RNA) where: Base-Base interactions energy: -546.138 where: short stacking energy: -230.997 Base-Backbone interact. energy: -1.189 local terms energy: -214.808090 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -58.397 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -735.861516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.861516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.861516 (E_RNA) where: Base-Base interactions energy: -512.110 where: short stacking energy: -223.503 Base-Backbone interact. energy: 0.512 local terms energy: -224.263637 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -66.108 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -702.746996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.746996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.746996 (E_RNA) where: Base-Base interactions energy: -479.880 where: short stacking energy: -219.616 Base-Backbone interact. energy: 1.726 local terms energy: -224.592497 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -579.679583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.679583 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -169.154 Base-Backbone interact. energy: -1.543 local terms energy: -200.452447 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -41.965 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -572.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421119 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -173.175 Base-Backbone interact. energy: -1.181 local terms energy: -171.356798 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -547.345511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.345511 (E_RNA) where: Base-Base interactions energy: -367.800 where: short stacking energy: -151.753 Base-Backbone interact. energy: -1.866 local terms energy: -177.680179 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -386.867490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.867490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.867490 (E_RNA) where: Base-Base interactions energy: -224.037 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.790 local terms energy: -162.041154 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -213.874605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.874605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.874605 (E_RNA) where: Base-Base interactions energy: -73.399 where: short stacking energy: -70.100 Base-Backbone interact. energy: 2.157 local terms energy: -142.632705 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: 3.438 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -821.529258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.529258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.529258 (E_RNA) where: Base-Base interactions energy: -570.587 where: short stacking energy: -245.144 Base-Backbone interact. energy: 0.872 local terms energy: -251.814332 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -69.686 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -805.159857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.159857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.159857 (E_RNA) where: Base-Base interactions energy: -561.656 where: short stacking energy: -250.768 Base-Backbone interact. energy: -0.832 local terms energy: -242.672016 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -74.686 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: 233 Temperature: 1.000000 Total energy: -726.119708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.119708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.119708 (E_RNA) where: Base-Base interactions energy: -519.009 where: short stacking energy: -213.794 Base-Backbone interact. energy: -1.388 local terms energy: -205.722105 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -53.988 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: 233 Temperature: 1.050000 Total energy: -730.532926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.532926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.532926 (E_RNA) where: Base-Base interactions energy: -511.139 where: short stacking energy: -225.323 Base-Backbone interact. energy: -0.906 local terms energy: -218.487134 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -68.150 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -712.750394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.750394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.750394 (E_RNA) where: Base-Base interactions energy: -490.448 where: short stacking energy: -222.729 Base-Backbone interact. energy: -1.157 local terms energy: -221.145388 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -60.900 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -628.547432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.547432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.547432 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -196.911 Base-Backbone interact. energy: -0.646 local terms energy: -186.362661 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -592.179679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.179679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179679 (E_RNA) where: Base-Base interactions energy: -398.094 where: short stacking energy: -178.763 Base-Backbone interact. energy: -0.875 local terms energy: -193.210694 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -561.175127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175127 (E_RNA) where: Base-Base interactions energy: -367.460 where: short stacking energy: -162.469 Base-Backbone interact. energy: -1.114 local terms energy: -192.600879 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -42.766 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: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -388.838647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.838647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.838647 (E_RNA) where: Base-Base interactions energy: -233.715 where: short stacking energy: -104.325 Base-Backbone interact. energy: -1.168 local terms energy: -153.955908 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -203.633096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.633096 (E_RNA) where: Base-Base interactions energy: -70.542 where: short stacking energy: -56.551 Base-Backbone interact. energy: 0.056 local terms energy: -133.147072 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: 4.398 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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -821.701017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.701017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.701017 (E_RNA) where: Base-Base interactions energy: -560.733 where: short stacking energy: -254.394 Base-Backbone interact. energy: -0.960 local terms energy: -260.007385 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -79.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -802.220408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.220408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.220408 (E_RNA) where: Base-Base interactions energy: -566.506 where: short stacking energy: -240.327 Base-Backbone interact. energy: -0.611 local terms energy: -235.102861 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -751.560335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.560335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.560335 (E_RNA) where: Base-Base interactions energy: -524.639 where: short stacking energy: -223.127 Base-Backbone interact. energy: -2.024 local terms energy: -224.897288 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -730.535159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.535159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.535159 (E_RNA) where: Base-Base interactions energy: -525.285 where: short stacking energy: -217.968 Base-Backbone interact. energy: -0.156 local terms energy: -205.094255 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -58.538 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: 234 Temperature: 1.100000 Total energy: -698.265705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.265705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.265705 (E_RNA) where: Base-Base interactions energy: -489.968 where: short stacking energy: -210.671 Base-Backbone interact. energy: -0.564 local terms energy: -207.734146 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -635.179316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.179316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.179316 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -194.581 Base-Backbone interact. energy: 1.126 local terms energy: -189.607569 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -558.325252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.325252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.325252 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.449 local terms energy: -183.275283 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -36.761 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -560.086683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086683 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -160.655 Base-Backbone interact. energy: 0.548 local terms energy: -180.402180 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -31.735 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -378.063067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.063067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.063067 (E_RNA) where: Base-Base interactions energy: -242.483 where: short stacking energy: -110.158 Base-Backbone interact. energy: -2.394 local terms energy: -133.185789 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -0.708 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -213.502996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.502996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.502996 (E_RNA) where: Base-Base interactions energy: -86.300 where: short stacking energy: -59.137 Base-Backbone interact. energy: -1.219 local terms energy: -125.984079 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -2.622 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: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -823.546239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.546239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.546239 (E_RNA) where: Base-Base interactions energy: -569.731 where: short stacking energy: -251.793 Base-Backbone interact. energy: -1.426 local terms energy: -252.389059 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -808.787371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.787371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.787371 (E_RNA) where: Base-Base interactions energy: -572.768 where: short stacking energy: -240.663 Base-Backbone interact. energy: -0.694 local terms energy: -235.325297 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -27.775 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -753.309085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.309085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.309085 (E_RNA) where: Base-Base interactions energy: -522.807 where: short stacking energy: -222.697 Base-Backbone interact. energy: -1.132 local terms energy: -229.370681 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -721.554062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.554062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.554062 (E_RNA) where: Base-Base interactions energy: -504.334 where: short stacking energy: -216.221 Base-Backbone interact. energy: -0.823 local terms energy: -216.396496 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -58.228 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -713.793031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.793031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.793031 (E_RNA) where: Base-Base interactions energy: -483.802 where: short stacking energy: -212.332 Base-Backbone interact. energy: -0.305 local terms energy: -229.686352 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -616.631643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.631643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.631643 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -182.651 Base-Backbone interact. energy: 2.687 local terms energy: -200.725742 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -584.278079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278079 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -179.987 Base-Backbone interact. energy: -0.364 local terms energy: -180.084782 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -519.888725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.888725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.888725 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -158.021 Base-Backbone interact. energy: 1.565 local terms energy: -185.126381 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -342.995858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.995858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.995858 (E_RNA) where: Base-Base interactions energy: -209.012 where: short stacking energy: -104.729 Base-Backbone interact. energy: 0.809 local terms energy: -134.793553 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -207.213703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.213703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.213703 (E_RNA) where: Base-Base interactions energy: -94.817 where: short stacking energy: -79.710 Base-Backbone interact. energy: 0.850 local terms energy: -113.246342 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -838.216011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.216011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.216011 (E_RNA) where: Base-Base interactions energy: -571.236 where: short stacking energy: -239.366 Base-Backbone interact. energy: -1.518 local terms energy: -265.462274 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -72.009 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -802.193324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.193324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.193324 (E_RNA) where: Base-Base interactions energy: -562.705 where: short stacking energy: -244.234 Base-Backbone interact. energy: -0.920 local terms energy: -238.568323 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -755.498073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.498073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.498073 (E_RNA) where: Base-Base interactions energy: -528.888 where: short stacking energy: -214.267 Base-Backbone interact. energy: -0.693 local terms energy: -225.917156 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -70.314 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -742.482769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.482769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.482769 (E_RNA) where: Base-Base interactions energy: -517.378 where: short stacking energy: -225.695 Base-Backbone interact. energy: 1.662 local terms energy: -226.766853 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -707.111473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.111473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.111473 (E_RNA) where: Base-Base interactions energy: -480.217 where: short stacking energy: -219.103 Base-Backbone interact. energy: 0.374 local terms energy: -227.268617 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -620.635040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.635040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.635040 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -184.900 Base-Backbone interact. energy: 4.474 local terms energy: -183.696650 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -38.387 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: 236 Temperature: 1.200000 Total energy: -546.476370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.476370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.476370 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -154.819 Base-Backbone interact. energy: -1.357 local terms energy: -192.596627 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -507.302086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.302086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.302086 (E_RNA) where: Base-Base interactions energy: -330.182 where: short stacking energy: -157.885 Base-Backbone interact. energy: 0.053 local terms energy: -177.173362 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -37.125 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -356.266256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.266256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.266256 (E_RNA) where: Base-Base interactions energy: -220.678 where: short stacking energy: -103.119 Base-Backbone interact. energy: 1.064 local terms energy: -136.651754 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -10.415 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: 236 Temperature: 1.350000 Total energy: -247.462431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.462431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.462431 (E_RNA) where: Base-Base interactions energy: -101.256 where: short stacking energy: -78.759 Base-Backbone interact. energy: -0.329 local terms energy: -145.877369 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -814.050233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.050233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.050233 (E_RNA) where: Base-Base interactions energy: -569.669 where: short stacking energy: -238.726 Base-Backbone interact. energy: -1.186 local terms energy: -243.195092 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -65.830 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -800.031785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.031785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.031785 (E_RNA) where: Base-Base interactions energy: -555.821 where: short stacking energy: -249.295 Base-Backbone interact. energy: -1.504 local terms energy: -242.706954 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -76.866 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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -746.345255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.345255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.345255 (E_RNA) where: Base-Base interactions energy: -512.622 where: short stacking energy: -231.456 Base-Backbone interact. energy: -0.917 local terms energy: -232.806707 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -72.033 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -720.322800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.322800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.322800 (E_RNA) where: Base-Base interactions energy: -509.300 where: short stacking energy: -208.833 Base-Backbone interact. energy: -0.396 local terms energy: -210.627000 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -50.614 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -694.877951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.877951 (E_RNA) where: Base-Base interactions energy: -472.512 where: short stacking energy: -220.895 Base-Backbone interact. energy: -0.382 local terms energy: -221.983587 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -643.439340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.439340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.439340 (E_RNA) where: Base-Base interactions energy: -446.474 where: short stacking energy: -204.791 Base-Backbone interact. energy: -0.546 local terms energy: -196.419595 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -505.573279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.573279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.573279 (E_RNA) where: Base-Base interactions energy: -323.428 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.675 local terms energy: -181.469923 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -30.394 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -530.512892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512892 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -146.265 Base-Backbone interact. energy: -1.181 local terms energy: -162.976758 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -355.351990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.351990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.351990 (E_RNA) where: Base-Base interactions energy: -231.915 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.351 local terms energy: -123.085764 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -9.180 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -208.402978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.402978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.402978 (E_RNA) where: Base-Base interactions energy: -72.192 where: short stacking energy: -64.829 Base-Backbone interact. energy: -0.755 local terms energy: -135.455857 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: 2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -812.173389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.173389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.173389 (E_RNA) where: Base-Base interactions energy: -564.443 where: short stacking energy: -244.120 Base-Backbone interact. energy: -0.131 local terms energy: -247.598764 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -802.793744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.793744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.793744 (E_RNA) where: Base-Base interactions energy: -559.610 where: short stacking energy: -245.160 Base-Backbone interact. energy: -2.247 local terms energy: -240.936680 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -27.654 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -736.351444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.351444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.351444 (E_RNA) where: Base-Base interactions energy: -507.419 where: short stacking energy: -216.044 Base-Backbone interact. energy: -0.704 local terms energy: -228.228766 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -64.603 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -723.651390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.651390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.651390 (E_RNA) where: Base-Base interactions energy: -526.412 where: short stacking energy: -212.735 Base-Backbone interact. energy: -0.562 local terms energy: -196.677696 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -696.715567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.715567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.715567 (E_RNA) where: Base-Base interactions energy: -467.229 where: short stacking energy: -217.463 Base-Backbone interact. energy: -1.056 local terms energy: -228.429740 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -630.660505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.660505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.660505 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -177.222 Base-Backbone interact. energy: -1.741 local terms energy: -182.093291 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -551.519423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.519423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.519423 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.481 local terms energy: -174.876718 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -37.307 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -473.875636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.875636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.875636 (E_RNA) where: Base-Base interactions energy: -313.280 where: short stacking energy: -138.839 Base-Backbone interact. energy: 1.125 local terms energy: -161.721043 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -25.661 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -359.343546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.343546 (E_RNA) where: Base-Base interactions energy: -206.824 where: short stacking energy: -111.028 Base-Backbone interact. energy: -0.421 local terms energy: -152.099069 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -219.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.435471 (E_RNA) where: Base-Base interactions energy: -117.972 where: short stacking energy: -71.072 Base-Backbone interact. energy: 1.302 local terms energy: -102.766027 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 19.756 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -815.872247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.872247 (E_RNA) where: Base-Base interactions energy: -569.175 where: short stacking energy: -242.407 Base-Backbone interact. energy: -0.612 local terms energy: -246.085502 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -802.469917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.469917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.469917 (E_RNA) where: Base-Base interactions energy: -562.070 where: short stacking energy: -235.453 Base-Backbone interact. energy: -1.604 local terms energy: -238.795550 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -29.876 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -722.168309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.168309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.168309 (E_RNA) where: Base-Base interactions energy: -494.629 where: short stacking energy: -223.741 Base-Backbone interact. energy: -0.233 local terms energy: -227.306879 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -755.758463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.758463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.758463 (E_RNA) where: Base-Base interactions energy: -541.171 where: short stacking energy: -228.310 Base-Backbone interact. energy: -0.811 local terms energy: -213.776505 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -707.821411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.821411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.821411 (E_RNA) where: Base-Base interactions energy: -486.972 where: short stacking energy: -208.164 Base-Backbone interact. energy: -1.157 local terms energy: -219.692504 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -51.545 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -585.657840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657840 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -188.774 Base-Backbone interact. energy: -0.250 local terms energy: -174.784050 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -39.879 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -568.705644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705644 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.984 local terms energy: -167.155802 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -477.999445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999445 (E_RNA) where: Base-Base interactions energy: -317.071 where: short stacking energy: -130.641 Base-Backbone interact. energy: 1.569 local terms energy: -162.497251 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -361.587714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.587714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.587714 (E_RNA) where: Base-Base interactions energy: -203.994 where: short stacking energy: -102.291 Base-Backbone interact. energy: -0.563 local terms energy: -157.030880 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -199.551956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.551956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.551956 (E_RNA) where: Base-Base interactions energy: -82.183 where: short stacking energy: -76.722 Base-Backbone interact. energy: 0.168 local terms energy: -117.537581 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: 1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -810.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.310284 (E_RNA) where: Base-Base interactions energy: -584.203 where: short stacking energy: -241.546 Base-Backbone interact. energy: -1.043 local terms energy: -225.064265 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -70.452 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -800.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.746611 (E_RNA) where: Base-Base interactions energy: -548.529 where: short stacking energy: -233.534 Base-Backbone interact. energy: -0.347 local terms energy: -251.870541 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -74.744 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -748.622564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.622564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.622564 (E_RNA) where: Base-Base interactions energy: -518.284 where: short stacking energy: -221.446 Base-Backbone interact. energy: -0.671 local terms energy: -229.667632 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -724.419685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.419685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.419685 (E_RNA) where: Base-Base interactions energy: -484.410 where: short stacking energy: -230.202 Base-Backbone interact. energy: -0.698 local terms energy: -239.312010 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -697.340119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.340119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.340119 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -218.285 Base-Backbone interact. energy: 2.823 local terms energy: -210.999376 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -581.298163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.298163 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -184.833 Base-Backbone interact. energy: -0.712 local terms energy: -187.537675 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.554 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -558.351000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.351000 (E_RNA) where: Base-Base interactions energy: -369.553 where: short stacking energy: -156.650 Base-Backbone interact. energy: -2.143 local terms energy: -186.655377 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -467.710020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.710020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.710020 (E_RNA) where: Base-Base interactions energy: -312.279 where: short stacking energy: -127.399 Base-Backbone interact. energy: -0.556 local terms energy: -154.874878 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -372.608583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.608583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.608583 (E_RNA) where: Base-Base interactions energy: -227.054 where: short stacking energy: -110.135 Base-Backbone interact. energy: 0.305 local terms energy: -145.860215 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -200.472078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.472078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.472078 (E_RNA) where: Base-Base interactions energy: -79.458 where: short stacking energy: -69.019 Base-Backbone interact. energy: 1.092 local terms energy: -122.106318 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: 5.233 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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -816.974617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.974617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.974617 (E_RNA) where: Base-Base interactions energy: -566.032 where: short stacking energy: -236.962 Base-Backbone interact. energy: -1.903 local terms energy: -249.039446 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -66.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -808.617024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.617024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.617024 (E_RNA) where: Base-Base interactions energy: -555.842 where: short stacking energy: -250.329 Base-Backbone interact. energy: -1.463 local terms energy: -251.312416 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -70.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -753.618858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.618858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.618858 (E_RNA) where: Base-Base interactions energy: -516.477 where: short stacking energy: -216.395 Base-Backbone interact. energy: -0.800 local terms energy: -236.341716 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -720.862581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.862581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.862581 (E_RNA) where: Base-Base interactions energy: -487.615 where: short stacking energy: -223.454 Base-Backbone interact. energy: 0.419 local terms energy: -233.666707 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -660.835137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.835137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.835137 (E_RNA) where: Base-Base interactions energy: -454.464 where: short stacking energy: -187.886 Base-Backbone interact. energy: -0.750 local terms energy: -205.620271 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -583.035236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035236 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -165.476 Base-Backbone interact. energy: 0.569 local terms energy: -200.866447 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -40.723 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -534.888278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.888278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.888278 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.908 local terms energy: -179.759684 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -482.830301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.830301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.830301 (E_RNA) where: Base-Base interactions energy: -318.495 where: short stacking energy: -132.592 Base-Backbone interact. energy: 2.881 local terms energy: -167.216532 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -348.034549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.034549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.034549 (E_RNA) where: Base-Base interactions energy: -206.052 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.573 local terms energy: -141.409813 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -19.056 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -193.580145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.580145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.580145 (E_RNA) where: Base-Base interactions energy: -49.062 where: short stacking energy: -42.860 Base-Backbone interact. energy: 2.638 local terms energy: -147.157013 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -819.623656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.623656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.623656 (E_RNA) where: Base-Base interactions energy: -580.912 where: short stacking energy: -240.336 Base-Backbone interact. energy: -1.702 local terms energy: -237.009961 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -791.027252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.027252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.027252 (E_RNA) where: Base-Base interactions energy: -546.242 where: short stacking energy: -235.248 Base-Backbone interact. energy: -1.840 local terms energy: -242.945326 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -749.182312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.182312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.182312 (E_RNA) where: Base-Base interactions energy: -518.046 where: short stacking energy: -216.666 Base-Backbone interact. energy: 0.138 local terms energy: -231.273679 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -716.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.930324 (E_RNA) where: Base-Base interactions energy: -487.645 where: short stacking energy: -212.864 Base-Backbone interact. energy: -1.742 local terms energy: -227.543895 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -683.984367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.984367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.984367 (E_RNA) where: Base-Base interactions energy: -466.509 where: short stacking energy: -201.601 Base-Backbone interact. energy: -0.877 local terms energy: -216.598447 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -53.417 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -584.377920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377920 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -182.917 Base-Backbone interact. energy: 2.726 local terms energy: -187.878006 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -35.986 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: 242 Temperature: 1.200000 Total energy: -509.603883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.603883 (E_RNA) where: Base-Base interactions energy: -347.167 where: short stacking energy: -157.350 Base-Backbone interact. energy: -1.350 local terms energy: -161.087587 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -34.264 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -527.943566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.943566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.943566 (E_RNA) where: Base-Base interactions energy: -341.661 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.468 local terms energy: -185.814809 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -32.083 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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -356.854251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.854251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.854251 (E_RNA) where: Base-Base interactions energy: -208.451 where: short stacking energy: -105.268 Base-Backbone interact. energy: -0.975 local terms energy: -147.427897 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -231.668022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.668022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.668022 (E_RNA) where: Base-Base interactions energy: -85.134 where: short stacking energy: -78.096 Base-Backbone interact. energy: -0.289 local terms energy: -146.245533 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -818.063664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.063664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.063664 (E_RNA) where: Base-Base interactions energy: -575.716 where: short stacking energy: -243.921 Base-Backbone interact. energy: -0.107 local terms energy: -242.240909 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -798.990252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.990252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.990252 (E_RNA) where: Base-Base interactions energy: -560.485 where: short stacking energy: -242.116 Base-Backbone interact. energy: -1.106 local terms energy: -237.399668 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -29.778 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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -752.325077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.325077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.325077 (E_RNA) where: Base-Base interactions energy: -527.788 where: short stacking energy: -241.117 Base-Backbone interact. energy: 0.939 local terms energy: -225.475884 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -65.500 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -684.505381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.505381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.505381 (E_RNA) where: Base-Base interactions energy: -465.946 where: short stacking energy: -192.421 Base-Backbone interact. energy: -1.765 local terms energy: -216.794200 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -699.710586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.710586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.710586 (E_RNA) where: Base-Base interactions energy: -484.869 where: short stacking energy: -218.425 Base-Backbone interact. energy: 0.429 local terms energy: -215.269962 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -599.146246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.146246 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -177.044 Base-Backbone interact. energy: -0.690 local terms energy: -199.027385 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -530.510742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510742 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -162.267 Base-Backbone interact. energy: 0.127 local terms energy: -152.308869 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -535.447802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447802 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -146.218 Base-Backbone interact. energy: 1.722 local terms energy: -176.303944 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -348.692365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.692365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.692365 (E_RNA) where: Base-Base interactions energy: -193.858 where: short stacking energy: -111.279 Base-Backbone interact. energy: -1.089 local terms energy: -153.746155 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -204.732245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.732245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.732245 (E_RNA) where: Base-Base interactions energy: -61.795 where: short stacking energy: -61.265 Base-Backbone interact. energy: -0.311 local terms energy: -142.626593 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -823.894168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.894168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.894168 (E_RNA) where: Base-Base interactions energy: -583.100 where: short stacking energy: -254.896 Base-Backbone interact. energy: -0.551 local terms energy: -240.243250 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -804.916644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.916644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.916644 (E_RNA) where: Base-Base interactions energy: -554.328 where: short stacking energy: -241.391 Base-Backbone interact. energy: -1.137 local terms energy: -249.451866 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -73.900 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -753.411593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.411593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.411593 (E_RNA) where: Base-Base interactions energy: -521.610 where: short stacking energy: -224.184 Base-Backbone interact. energy: -0.384 local terms energy: -231.417087 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -32.734 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -690.912879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.912879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.912879 (E_RNA) where: Base-Base interactions energy: -479.003 where: short stacking energy: -205.396 Base-Backbone interact. energy: 0.875 local terms energy: -212.784829 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -708.505011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.505011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.505011 (E_RNA) where: Base-Base interactions energy: -478.165 where: short stacking energy: -215.808 Base-Backbone interact. energy: 0.243 local terms energy: -230.583101 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -66.736 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -588.860612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.860612 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -185.809 Base-Backbone interact. energy: -1.352 local terms energy: -185.739511 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -493.671471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.671471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671471 (E_RNA) where: Base-Base interactions energy: -314.135 where: short stacking energy: -140.331 Base-Backbone interact. energy: 1.123 local terms energy: -180.660063 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -523.004253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.004253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.004253 (E_RNA) where: Base-Base interactions energy: -347.213 where: short stacking energy: -155.221 Base-Backbone interact. energy: -1.202 local terms energy: -174.589595 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -34.342 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: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -352.472755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.472755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.472755 (E_RNA) where: Base-Base interactions energy: -201.854 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.444 local terms energy: -150.175225 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -229.831419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.831419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.831419 (E_RNA) where: Base-Base interactions energy: -101.368 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.419 local terms energy: -128.044235 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -18.726 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -839.759717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.759717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.759717 (E_RNA) where: Base-Base interactions energy: -592.790 where: short stacking energy: -260.802 Base-Backbone interact. energy: -0.891 local terms energy: -246.078450 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -68.219 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -793.856852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.856852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.856852 (E_RNA) where: Base-Base interactions energy: -540.320 where: short stacking energy: -233.501 Base-Backbone interact. energy: -0.784 local terms energy: -252.752602 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -73.064 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -751.812131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.812131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.812131 (E_RNA) where: Base-Base interactions energy: -507.911 where: short stacking energy: -229.551 Base-Backbone interact. energy: -1.103 local terms energy: -242.798389 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -69.984 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: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -709.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.277799 (E_RNA) where: Base-Base interactions energy: -484.843 where: short stacking energy: -208.870 Base-Backbone interact. energy: -0.504 local terms energy: -223.931108 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -64.337 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -678.445920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.445920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.445920 (E_RNA) where: Base-Base interactions energy: -461.666 where: short stacking energy: -199.271 Base-Backbone interact. energy: 0.892 local terms energy: -217.671865 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -53.323 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -569.215827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215827 (E_RNA) where: Base-Base interactions energy: -387.829 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.212 local terms energy: -181.175460 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -28.708 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -498.454578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.454578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.454578 (E_RNA) where: Base-Base interactions energy: -322.393 where: short stacking energy: -159.289 Base-Backbone interact. energy: 0.958 local terms energy: -177.020329 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -516.690151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690151 (E_RNA) where: Base-Base interactions energy: -341.226 where: short stacking energy: -154.298 Base-Backbone interact. energy: -2.094 local terms energy: -173.370539 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -338.785972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.785972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.785972 (E_RNA) where: Base-Base interactions energy: -202.923 where: short stacking energy: -102.667 Base-Backbone interact. energy: 2.295 local terms energy: -138.157560 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -192.082469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082469 (E_RNA) where: Base-Base interactions energy: -70.362 where: short stacking energy: -55.487 Base-Backbone interact. energy: 0.197 local terms energy: -121.917978 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: 5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -838.824738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.824738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.824738 (E_RNA) where: Base-Base interactions energy: -583.200 where: short stacking energy: -260.068 Base-Backbone interact. energy: -0.522 local terms energy: -255.102614 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -804.287151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.287151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.287151 (E_RNA) where: Base-Base interactions energy: -558.815 where: short stacking energy: -245.564 Base-Backbone interact. energy: -0.373 local terms energy: -245.099178 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -73.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -750.876745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.876745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.876745 (E_RNA) where: Base-Base interactions energy: -506.670 where: short stacking energy: -228.698 Base-Backbone interact. energy: 0.542 local terms energy: -244.748522 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -723.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.603068 (E_RNA) where: Base-Base interactions energy: -499.365 where: short stacking energy: -234.067 Base-Backbone interact. energy: -0.386 local terms energy: -223.852404 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -72.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -698.532803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.532803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.532803 (E_RNA) where: Base-Base interactions energy: -487.072 where: short stacking energy: -213.762 Base-Backbone interact. energy: -1.530 local terms energy: -209.931473 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -547.216333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.216333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216333 (E_RNA) where: Base-Base interactions energy: -373.087 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.718 local terms energy: -173.410718 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -562.179198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.179198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179198 (E_RNA) where: Base-Base interactions energy: -368.613 where: short stacking energy: -159.277 Base-Backbone interact. energy: -1.423 local terms energy: -192.143329 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -516.796003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.796003 (E_RNA) where: Base-Base interactions energy: -351.659 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.735 local terms energy: -164.402152 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -362.453942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.453942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.453942 (E_RNA) where: Base-Base interactions energy: -203.556 where: short stacking energy: -109.361 Base-Backbone interact. energy: 0.172 local terms energy: -159.070096 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -228.769941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.769941 (E_RNA) where: Base-Base interactions energy: -120.059 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.274 local terms energy: -108.437561 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: 2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -832.813343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.813343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.813343 (E_RNA) where: Base-Base interactions energy: -574.308 where: short stacking energy: -251.944 Base-Backbone interact. energy: -0.573 local terms energy: -257.932468 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -73.944 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -804.602547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.602547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.602547 (E_RNA) where: Base-Base interactions energy: -552.049 where: short stacking energy: -248.998 Base-Backbone interact. energy: -0.411 local terms energy: -252.142908 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -77.479 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: 247 Temperature: 1.000000 Total energy: -755.138741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.138741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.138741 (E_RNA) where: Base-Base interactions energy: -510.531 where: short stacking energy: -224.841 Base-Backbone interact. energy: -1.147 local terms energy: -243.461217 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -65.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -720.248373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.248373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.248373 (E_RNA) where: Base-Base interactions energy: -496.233 where: short stacking energy: -223.806 Base-Backbone interact. energy: -0.030 local terms energy: -223.985792 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -711.236940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.236940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.236940 (E_RNA) where: Base-Base interactions energy: -507.099 where: short stacking energy: -222.676 Base-Backbone interact. energy: -0.315 local terms energy: -203.822627 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -58.964 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: 247 Temperature: 1.150000 Total energy: -580.323088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323088 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -164.886 Base-Backbone interact. energy: 0.256 local terms energy: -162.252758 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -541.520814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520814 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.377 local terms energy: -178.822315 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -37.480 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -533.295581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295581 (E_RNA) where: Base-Base interactions energy: -353.833 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.478 local terms energy: -178.983788 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -32.631 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -353.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.862142 (E_RNA) where: Base-Base interactions energy: -205.469 where: short stacking energy: -99.732 Base-Backbone interact. energy: 1.536 local terms energy: -149.929246 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -9.002 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -227.387864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.387864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.387864 (E_RNA) where: Base-Base interactions energy: -104.053 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.356 local terms energy: -122.978912 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -822.251310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.251310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.251310 (E_RNA) where: Base-Base interactions energy: -572.263 where: short stacking energy: -246.258 Base-Backbone interact. energy: -1.142 local terms energy: -248.846766 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -69.791 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -798.279721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.279721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.279721 (E_RNA) where: Base-Base interactions energy: -545.733 where: short stacking energy: -245.940 Base-Backbone interact. energy: -0.765 local terms energy: -251.782008 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -77.124 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -756.374162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.374162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.374162 (E_RNA) where: Base-Base interactions energy: -524.765 where: short stacking energy: -237.543 Base-Backbone interact. energy: -0.706 local terms energy: -230.902610 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -69.769 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: 248 Temperature: 1.050000 Total energy: -723.769391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.769391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.769391 (E_RNA) where: Base-Base interactions energy: -502.118 where: short stacking energy: -228.048 Base-Backbone interact. energy: -0.270 local terms energy: -221.381270 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -703.730740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.730740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.730740 (E_RNA) where: Base-Base interactions energy: -484.201 where: short stacking energy: -212.007 Base-Backbone interact. energy: -0.525 local terms energy: -219.004214 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -601.261027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.261027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.261027 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.339 local terms energy: -207.779475 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -531.146793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.146793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.146793 (E_RNA) where: Base-Base interactions energy: -354.313 where: short stacking energy: -164.468 Base-Backbone interact. energy: 0.504 local terms energy: -177.337122 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -34.182 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -507.660409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.660409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.660409 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -155.018 Base-Backbone interact. energy: 0.541 local terms energy: -165.983173 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -34.504 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -370.748525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.748525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.748525 (E_RNA) where: Base-Base interactions energy: -213.044 where: short stacking energy: -113.166 Base-Backbone interact. energy: -0.930 local terms energy: -156.774509 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -207.600343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.600343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.600343 (E_RNA) where: Base-Base interactions energy: -76.014 where: short stacking energy: -55.852 Base-Backbone interact. energy: -0.623 local terms energy: -130.963619 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: 2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -825.830900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.830900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.830900 (E_RNA) where: Base-Base interactions energy: -582.171 where: short stacking energy: -254.360 Base-Backbone interact. energy: -0.349 local terms energy: -243.311075 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -71.798 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -764.607533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.607533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.607533 (E_RNA) where: Base-Base interactions energy: -515.503 where: short stacking energy: -233.931 Base-Backbone interact. energy: -1.495 local terms energy: -247.609779 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -69.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -779.138862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.138862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.138862 (E_RNA) where: Base-Base interactions energy: -528.319 where: short stacking energy: -239.341 Base-Backbone interact. energy: -0.569 local terms energy: -250.250691 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -78.406 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: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -711.154791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.154791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.154791 (E_RNA) where: Base-Base interactions energy: -480.813 where: short stacking energy: -224.949 Base-Backbone interact. energy: -1.425 local terms energy: -228.916933 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -709.706441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.706441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.706441 (E_RNA) where: Base-Base interactions energy: -490.961 where: short stacking energy: -227.453 Base-Backbone interact. energy: 1.406 local terms energy: -220.150963 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -586.113419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.113419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113419 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -161.000 Base-Backbone interact. energy: -2.623 local terms energy: -167.465520 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -548.949981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.949981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.949981 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.805 local terms energy: -173.244743 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -477.616313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.616313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.616313 (E_RNA) where: Base-Base interactions energy: -328.317 where: short stacking energy: -138.357 Base-Backbone interact. energy: -1.039 local terms energy: -148.260437 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -27.536 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -404.586216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.586216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.586216 (E_RNA) where: Base-Base interactions energy: -260.560 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.847 local terms energy: -143.179788 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -194.396632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.396632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.396632 (E_RNA) where: Base-Base interactions energy: -78.715 where: short stacking energy: -66.213 Base-Backbone interact. energy: -0.692 local terms energy: -114.989963 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: 7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -839.066709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.066709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.066709 (E_RNA) where: Base-Base interactions energy: -586.375 where: short stacking energy: -253.484 Base-Backbone interact. energy: -1.098 local terms energy: -251.593591 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -70.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -771.215388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.215388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.215388 (E_RNA) where: Base-Base interactions energy: -523.235 where: short stacking energy: -225.210 Base-Backbone interact. energy: -0.503 local terms energy: -247.477814 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -766.279981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.279981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.279981 (E_RNA) where: Base-Base interactions energy: -519.198 where: short stacking energy: -247.234 Base-Backbone interact. energy: -1.218 local terms energy: -245.863218 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -715.236837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.236837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.236837 (E_RNA) where: Base-Base interactions energy: -478.913 where: short stacking energy: -225.012 Base-Backbone interact. energy: -0.269 local terms energy: -236.054737 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -34.366 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -698.338515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.338515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.338515 (E_RNA) where: Base-Base interactions energy: -481.309 where: short stacking energy: -223.249 Base-Backbone interact. energy: 0.125 local terms energy: -217.154933 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -557.977035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977035 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.581 local terms energy: -167.752446 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -541.560922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.560922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.560922 (E_RNA) where: Base-Base interactions energy: -363.665 where: short stacking energy: -160.270 Base-Backbone interact. energy: -1.318 local terms energy: -176.578375 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -495.375867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.375867 (E_RNA) where: Base-Base interactions energy: -317.463 where: short stacking energy: -150.004 Base-Backbone interact. energy: 0.751 local terms energy: -178.663104 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -36.771 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -427.316208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.316208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.316208 (E_RNA) where: Base-Base interactions energy: -247.283 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.418 local terms energy: -179.615027 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -251.049707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.049707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.049707 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.890 local terms energy: -121.391882 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -852.967147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.967147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.967147 (E_RNA) where: Base-Base interactions energy: -596.144 where: short stacking energy: -254.672 Base-Backbone interact. energy: -0.295 local terms energy: -256.527901 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -760.525810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.525810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.525810 (E_RNA) where: Base-Base interactions energy: -533.905 where: short stacking energy: -235.726 Base-Backbone interact. energy: -0.860 local terms energy: -225.760137 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -739.220619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.220619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.220619 (E_RNA) where: Base-Base interactions energy: -519.417 where: short stacking energy: -225.787 Base-Backbone interact. energy: -0.662 local terms energy: -219.142097 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -64.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -737.462310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.462310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.462310 (E_RNA) where: Base-Base interactions energy: -512.423 where: short stacking energy: -232.906 Base-Backbone interact. energy: -0.346 local terms energy: -224.693606 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -692.956206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.956206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.956206 (E_RNA) where: Base-Base interactions energy: -475.697 where: short stacking energy: -218.718 Base-Backbone interact. energy: -0.107 local terms energy: -217.151588 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -66.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -568.238016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238016 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -153.078 Base-Backbone interact. energy: 1.670 local terms energy: -187.788137 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -538.418661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.418661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418661 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.660 local terms energy: -175.775182 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -416.599718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.599718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.599718 (E_RNA) where: Base-Base interactions energy: -256.392 where: short stacking energy: -120.910 Base-Backbone interact. energy: -1.362 local terms energy: -158.845571 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -22.464 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -452.238581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.238581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.238581 (E_RNA) where: Base-Base interactions energy: -302.724 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.199 local terms energy: -149.315513 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -296.610369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.610369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.610369 (E_RNA) where: Base-Base interactions energy: -163.196 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.416 local terms energy: -132.998292 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -837.185303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.185303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.185303 (E_RNA) where: Base-Base interactions energy: -593.541 where: short stacking energy: -261.362 Base-Backbone interact. energy: -0.583 local terms energy: -243.061195 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -76.195 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -779.021281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.021281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.021281 (E_RNA) where: Base-Base interactions energy: -528.280 where: short stacking energy: -241.369 Base-Backbone interact. energy: -0.252 local terms energy: -250.489349 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -75.012 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -743.756590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.756590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.756590 (E_RNA) where: Base-Base interactions energy: -507.511 where: short stacking energy: -226.970 Base-Backbone interact. energy: 0.328 local terms energy: -236.574230 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -740.876388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.876388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.876388 (E_RNA) where: Base-Base interactions energy: -536.449 where: short stacking energy: -233.964 Base-Backbone interact. energy: -1.358 local terms energy: -203.069217 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -664.753569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.753569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.753569 (E_RNA) where: Base-Base interactions energy: -459.500 where: short stacking energy: -204.692 Base-Backbone interact. energy: -0.353 local terms energy: -204.901108 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -52.241 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -565.175153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.175153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175153 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.959 local terms energy: -183.185726 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -31.401 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -553.004105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004105 (E_RNA) where: Base-Base interactions energy: -376.785 where: short stacking energy: -150.648 Base-Backbone interact. energy: -1.170 local terms energy: -175.049336 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -424.120375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.120375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.120375 (E_RNA) where: Base-Base interactions energy: -253.139 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.317 local terms energy: -170.663990 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -509.322203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.322203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322203 (E_RNA) where: Base-Base interactions energy: -325.305 where: short stacking energy: -152.467 Base-Backbone interact. energy: 1.014 local terms energy: -185.031458 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -243.799052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.799052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.799052 (E_RNA) where: Base-Base interactions energy: -92.763 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.219 local terms energy: -150.817143 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.028 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -836.238200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.238200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.238200 (E_RNA) where: Base-Base interactions energy: -588.043 where: short stacking energy: -257.109 Base-Backbone interact. energy: 0.817 local terms energy: -249.011720 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -71.918 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -776.205889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.205889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.205889 (E_RNA) where: Base-Base interactions energy: -535.586 where: short stacking energy: -241.893 Base-Backbone interact. energy: -0.474 local terms energy: -240.145622 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -35.408 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -757.408374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.408374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.408374 (E_RNA) where: Base-Base interactions energy: -531.992 where: short stacking energy: -221.076 Base-Backbone interact. energy: -0.603 local terms energy: -224.813383 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -62.854 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -737.438905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.438905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.438905 (E_RNA) where: Base-Base interactions energy: -499.446 where: short stacking energy: -224.052 Base-Backbone interact. energy: -1.198 local terms energy: -236.794618 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -33.068 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -691.338346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.338346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.338346 (E_RNA) where: Base-Base interactions energy: -491.219 where: short stacking energy: -202.271 Base-Backbone interact. energy: -0.237 local terms energy: -199.882905 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -64.252 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: 253 Temperature: 1.150000 Total energy: -591.070333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.070333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070333 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -190.652 Base-Backbone interact. energy: -3.167 local terms energy: -191.846976 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -47.681 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -564.204649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.204649 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.899 local terms energy: -174.748092 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -491.692426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.692426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.692426 (E_RNA) where: Base-Base interactions energy: -318.368 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.978 local terms energy: -172.346657 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -39.058 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -383.560998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560998 (E_RNA) where: Base-Base interactions energy: -219.026 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.726 local terms energy: -163.808731 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -21.335 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -215.446591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.446591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.446591 (E_RNA) where: Base-Base interactions energy: -87.161 where: short stacking energy: -79.296 Base-Backbone interact. energy: -0.762 local terms energy: -127.523222 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -842.227967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.227967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.227967 (E_RNA) where: Base-Base interactions energy: -586.900 where: short stacking energy: -252.966 Base-Backbone interact. energy: -0.983 local terms energy: -254.344254 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -75.966 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -801.154160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.154160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.154160 (E_RNA) where: Base-Base interactions energy: -546.293 where: short stacking energy: -250.712 Base-Backbone interact. energy: -0.091 local terms energy: -254.769934 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -767.944307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.944307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.944307 (E_RNA) where: Base-Base interactions energy: -544.456 where: short stacking energy: -235.619 Base-Backbone interact. energy: -1.420 local terms energy: -222.068381 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -61.920 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: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -735.554238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.554238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.554238 (E_RNA) where: Base-Base interactions energy: -519.428 where: short stacking energy: -223.319 Base-Backbone interact. energy: -0.591 local terms energy: -215.534854 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -715.313503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.313503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.313503 (E_RNA) where: Base-Base interactions energy: -493.930 where: short stacking energy: -223.229 Base-Backbone interact. energy: -0.793 local terms energy: -220.589574 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -61.656 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -574.216854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.216854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216854 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -159.516 Base-Backbone interact. energy: 0.641 local terms energy: -178.516520 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -566.989664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.989664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989664 (E_RNA) where: Base-Base interactions energy: -373.718 where: short stacking energy: -172.359 Base-Backbone interact. energy: 0.229 local terms energy: -193.500769 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -466.860884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.860884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.860884 (E_RNA) where: Base-Base interactions energy: -291.041 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.814 local terms energy: -175.005943 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -360.099608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.099608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.099608 (E_RNA) where: Base-Base interactions energy: -206.540 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.681 local terms energy: -152.878183 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -218.019739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.019739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.019739 (E_RNA) where: Base-Base interactions energy: -84.063 where: short stacking energy: -84.030 Base-Backbone interact. energy: 0.677 local terms energy: -134.634202 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -836.405247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.405247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.405247 (E_RNA) where: Base-Base interactions energy: -577.029 where: short stacking energy: -252.473 Base-Backbone interact. energy: -0.582 local terms energy: -258.794709 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -71.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -783.621183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.621183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.621183 (E_RNA) where: Base-Base interactions energy: -542.871 where: short stacking energy: -225.084 Base-Backbone interact. energy: -0.620 local terms energy: -240.130150 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -34.599 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -777.843610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.843610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.843610 (E_RNA) where: Base-Base interactions energy: -534.339 where: short stacking energy: -224.401 Base-Backbone interact. energy: -1.136 local terms energy: -242.368964 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -32.132 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -708.986271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.986271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.986271 (E_RNA) where: Base-Base interactions energy: -485.631 where: short stacking energy: -212.436 Base-Backbone interact. energy: -0.719 local terms energy: -222.636451 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -63.336 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: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -710.926893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.926893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.926893 (E_RNA) where: Base-Base interactions energy: -504.333 where: short stacking energy: -222.139 Base-Backbone interact. energy: -0.823 local terms energy: -205.770008 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -577.122583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.122583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122583 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -181.640 Base-Backbone interact. energy: -1.817 local terms energy: -184.133095 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -581.447936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447936 (E_RNA) where: Base-Base interactions energy: -412.532 where: short stacking energy: -189.525 Base-Backbone interact. energy: -1.044 local terms energy: -167.872117 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -514.064808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.064808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.064808 (E_RNA) where: Base-Base interactions energy: -345.936 where: short stacking energy: -144.041 Base-Backbone interact. energy: 0.369 local terms energy: -168.497825 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.722 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -354.412855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.412855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.412855 (E_RNA) where: Base-Base interactions energy: -207.017 where: short stacking energy: -108.540 Base-Backbone interact. energy: 0.383 local terms energy: -147.778904 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -10.438 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -196.609100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.609100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.609100 (E_RNA) where: Base-Base interactions energy: -89.538 where: short stacking energy: -65.420 Base-Backbone interact. energy: 4.144 local terms energy: -111.214139 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: 6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -836.338726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.338726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.338726 (E_RNA) where: Base-Base interactions energy: -584.318 where: short stacking energy: -249.686 Base-Backbone interact. energy: -0.150 local terms energy: -251.870802 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -779.677382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.677382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.677382 (E_RNA) where: Base-Base interactions energy: -549.251 where: short stacking energy: -229.347 Base-Backbone interact. energy: -0.937 local terms energy: -229.490047 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -67.705 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: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -727.201479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.201479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.201479 (E_RNA) where: Base-Base interactions energy: -498.870 where: short stacking energy: -228.059 Base-Backbone interact. energy: -2.666 local terms energy: -225.664870 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -67.033 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -768.646153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.646153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.646153 (E_RNA) where: Base-Base interactions energy: -524.672 where: short stacking energy: -241.548 Base-Backbone interact. energy: 0.405 local terms energy: -244.379022 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -702.256913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.256913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.256913 (E_RNA) where: Base-Base interactions energy: -486.710 where: short stacking energy: -208.435 Base-Backbone interact. energy: 0.670 local terms energy: -216.216763 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -59.663 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -561.467013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.467013 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.725 local terms energy: -185.814997 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -560.454694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454694 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -179.673 Base-Backbone interact. energy: -0.784 local terms energy: -183.798165 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -542.796699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.796699 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -142.141 Base-Backbone interact. energy: -1.773 local terms energy: -175.455447 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -32.744 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -336.549530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.549530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.549530 (E_RNA) where: Base-Base interactions energy: -207.125 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.049 local terms energy: -129.375855 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -210.645392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.645392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.645392 (E_RNA) where: Base-Base interactions energy: -89.134 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.973 local terms energy: -120.538071 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: 2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -837.760628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.760628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.760628 (E_RNA) where: Base-Base interactions energy: -586.097 where: short stacking energy: -255.760 Base-Backbone interact. energy: -0.474 local terms energy: -251.189020 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -70.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -733.961162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.961162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.961162 (E_RNA) where: Base-Base interactions energy: -492.057 where: short stacking energy: -226.794 Base-Backbone interact. energy: -0.285 local terms energy: -241.619884 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -744.024396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.024396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.024396 (E_RNA) where: Base-Base interactions energy: -533.096 where: short stacking energy: -222.589 Base-Backbone interact. energy: 0.014 local terms energy: -210.942718 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -744.564202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.564202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.564202 (E_RNA) where: Base-Base interactions energy: -524.333 where: short stacking energy: -233.822 Base-Backbone interact. energy: 1.027 local terms energy: -221.259060 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -723.339606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.339606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.339606 (E_RNA) where: Base-Base interactions energy: -491.706 where: short stacking energy: -216.615 Base-Backbone interact. energy: 0.228 local terms energy: -231.861779 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -62.067 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -596.991966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991966 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -181.593 Base-Backbone interact. energy: -0.718 local terms energy: -183.447420 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -39.197 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -582.209685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.209685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.209685 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -180.505 Base-Backbone interact. energy: -0.261 local terms energy: -179.118424 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -40.610 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: 257 Temperature: 1.250000 Total energy: -517.283210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.283210 (E_RNA) where: Base-Base interactions energy: -343.535 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.866 local terms energy: -172.882301 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -32.721 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -335.237312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.237312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.237312 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -106.727 Base-Backbone interact. energy: 0.124 local terms energy: -119.088344 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -210.518610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.518610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.518610 (E_RNA) where: Base-Base interactions energy: -94.421 where: short stacking energy: -56.177 Base-Backbone interact. energy: -1.136 local terms energy: -114.960908 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: 4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -835.979412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.979412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.979412 (E_RNA) where: Base-Base interactions energy: -585.279 where: short stacking energy: -253.716 Base-Backbone interact. energy: -1.834 local terms energy: -248.866043 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -740.359236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.359236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.359236 (E_RNA) where: Base-Base interactions energy: -500.014 where: short stacking energy: -223.822 Base-Backbone interact. energy: -0.066 local terms energy: -240.279462 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -753.695611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.695611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.695611 (E_RNA) where: Base-Base interactions energy: -512.198 where: short stacking energy: -236.890 Base-Backbone interact. energy: -0.256 local terms energy: -241.241715 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -69.843 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -752.719986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.719986 (E_RNA) where: Base-Base interactions energy: -529.575 where: short stacking energy: -225.565 Base-Backbone interact. energy: -2.437 local terms energy: -220.707959 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -59.472 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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -727.584339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.584339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.584339 (E_RNA) where: Base-Base interactions energy: -510.158 where: short stacking energy: -222.378 Base-Backbone interact. energy: -0.330 local terms energy: -217.096684 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -61.375 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -586.784457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.784457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784457 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -162.213 Base-Backbone interact. energy: -1.802 local terms energy: -181.660064 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -546.555133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.555133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555133 (E_RNA) where: Base-Base interactions energy: -370.021 where: short stacking energy: -151.509 Base-Backbone interact. energy: 0.472 local terms energy: -177.005717 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -482.917780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.917780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.917780 (E_RNA) where: Base-Base interactions energy: -323.965 where: short stacking energy: -132.632 Base-Backbone interact. energy: -1.120 local terms energy: -157.832409 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -24.199 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -346.643527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.643527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.643527 (E_RNA) where: Base-Base interactions energy: -202.718 where: short stacking energy: -108.114 Base-Backbone interact. energy: -1.137 local terms energy: -142.787688 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -216.214632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.214632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.214632 (E_RNA) where: Base-Base interactions energy: -99.113 where: short stacking energy: -59.691 Base-Backbone interact. energy: -2.657 local terms energy: -114.444411 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: 8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -830.295028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.295028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.295028 (E_RNA) where: Base-Base interactions energy: -585.362 where: short stacking energy: -262.113 Base-Backbone interact. energy: -0.931 local terms energy: -244.001836 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -73.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -779.003803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.003803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.003803 (E_RNA) where: Base-Base interactions energy: -542.937 where: short stacking energy: -231.591 Base-Backbone interact. energy: -1.141 local terms energy: -234.925615 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -70.547 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -738.969303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.969303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.969303 (E_RNA) where: Base-Base interactions energy: -505.419 where: short stacking energy: -234.808 Base-Backbone interact. energy: -0.984 local terms energy: -232.565417 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -749.185061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.185061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.185061 (E_RNA) where: Base-Base interactions energy: -516.382 where: short stacking energy: -227.648 Base-Backbone interact. energy: -0.232 local terms energy: -232.570212 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -73.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -734.865018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.865018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.865018 (E_RNA) where: Base-Base interactions energy: -509.634 where: short stacking energy: -210.552 Base-Backbone interact. energy: -0.828 local terms energy: -224.403677 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -604.989159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.989159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.989159 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.208 local terms energy: -192.510304 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -562.853797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.853797 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.437 local terms energy: -193.988043 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -507.088082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.088082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.088082 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.191 local terms energy: -171.589644 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -347.920141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.920141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.920141 (E_RNA) where: Base-Base interactions energy: -189.965 where: short stacking energy: -101.787 Base-Backbone interact. energy: -1.166 local terms energy: -156.789341 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -217.377187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.377187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.377187 (E_RNA) where: Base-Base interactions energy: -82.285 where: short stacking energy: -57.753 Base-Backbone interact. energy: -1.148 local terms energy: -133.944029 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -1.136 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -833.597780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.597780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.597780 (E_RNA) where: Base-Base interactions energy: -585.748 where: short stacking energy: -262.046 Base-Backbone interact. energy: -0.221 local terms energy: -247.628286 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -31.315 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -786.048200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.048200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.048200 (E_RNA) where: Base-Base interactions energy: -540.291 where: short stacking energy: -239.456 Base-Backbone interact. energy: -0.520 local terms energy: -245.237612 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -33.409 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: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -752.719019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.719019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.719019 (E_RNA) where: Base-Base interactions energy: -521.240 where: short stacking energy: -227.047 Base-Backbone interact. energy: -0.621 local terms energy: -230.857655 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -724.958134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.958134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.958134 (E_RNA) where: Base-Base interactions energy: -493.973 where: short stacking energy: -227.793 Base-Backbone interact. energy: 0.319 local terms energy: -231.304799 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -67.935 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -721.664843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.664843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.664843 (E_RNA) where: Base-Base interactions energy: -506.142 where: short stacking energy: -210.612 Base-Backbone interact. energy: -0.807 local terms energy: -214.715954 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -54.356 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -574.967518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967518 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.494 local terms energy: -190.405064 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -36.333 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -598.219692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219692 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -187.558 Base-Backbone interact. energy: 0.326 local terms energy: -189.654403 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -43.909 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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -489.344465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.344465 (E_RNA) where: Base-Base interactions energy: -315.034 where: short stacking energy: -128.696 Base-Backbone interact. energy: 0.332 local terms energy: -174.642343 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -25.061 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -351.192639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.192639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.192639 (E_RNA) where: Base-Base interactions energy: -216.187 where: short stacking energy: -95.919 Base-Backbone interact. energy: 4.662 local terms energy: -139.667835 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -5.044 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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -194.639431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.639431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.639431 (E_RNA) where: Base-Base interactions energy: -73.739 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.292 local terms energy: -120.608557 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: 7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -845.124326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.124326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.124326 (E_RNA) where: Base-Base interactions energy: -588.543 where: short stacking energy: -256.023 Base-Backbone interact. energy: -0.392 local terms energy: -256.189216 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -74.053 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -796.344632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.344632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.344632 (E_RNA) where: Base-Base interactions energy: -545.134 where: short stacking energy: -230.917 Base-Backbone interact. energy: 2.606 local terms energy: -253.816665 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -74.015 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -747.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.965527 (E_RNA) where: Base-Base interactions energy: -523.878 where: short stacking energy: -235.758 Base-Backbone interact. energy: -0.398 local terms energy: -223.690021 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -68.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -760.386009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.386009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.386009 (E_RNA) where: Base-Base interactions energy: -540.209 where: short stacking energy: -226.250 Base-Backbone interact. energy: -0.763 local terms energy: -219.414036 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -58.463 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -683.006803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.006803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.006803 (E_RNA) where: Base-Base interactions energy: -462.505 where: short stacking energy: -212.089 Base-Backbone interact. energy: -0.591 local terms energy: -219.911162 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -599.389544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.389544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389544 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -182.376 Base-Backbone interact. energy: -1.646 local terms energy: -193.592498 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -40.614 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -565.480568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480568 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -182.764 Base-Backbone interact. energy: -1.046 local terms energy: -169.081439 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -33.625 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -506.821626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.821626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.821626 (E_RNA) where: Base-Base interactions energy: -324.260 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.747 local terms energy: -181.814392 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -343.922953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.922953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.922953 (E_RNA) where: Base-Base interactions energy: -186.896 where: short stacking energy: -98.479 Base-Backbone interact. energy: 0.005 local terms energy: -157.031546 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -14.262 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -202.469867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.469867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.469867 (E_RNA) where: Base-Base interactions energy: -71.253 where: short stacking energy: -62.590 Base-Backbone interact. energy: -0.726 local terms energy: -130.491063 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -836.206988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.206988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.206988 (E_RNA) where: Base-Base interactions energy: -589.965 where: short stacking energy: -262.920 Base-Backbone interact. energy: -0.723 local terms energy: -245.519089 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -34.347 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: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -793.322008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.322008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.322008 (E_RNA) where: Base-Base interactions energy: -539.181 where: short stacking energy: -250.470 Base-Backbone interact. energy: -1.393 local terms energy: -252.748593 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -76.444 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: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -764.935436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.935436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.935436 (E_RNA) where: Base-Base interactions energy: -522.960 where: short stacking energy: -234.975 Base-Backbone interact. energy: -0.776 local terms energy: -241.199904 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -65.168 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -746.988034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.988034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.988034 (E_RNA) where: Base-Base interactions energy: -537.225 where: short stacking energy: -215.771 Base-Backbone interact. energy: -0.613 local terms energy: -209.149919 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -687.758907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.758907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.758907 (E_RNA) where: Base-Base interactions energy: -480.862 where: short stacking energy: -216.684 Base-Backbone interact. energy: -0.138 local terms energy: -206.759793 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -27.168 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -564.831870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831870 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.680 local terms energy: -177.398141 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -580.177264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.177264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177264 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -157.484 Base-Backbone interact. energy: -1.209 local terms energy: -201.025691 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -510.276814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276814 (E_RNA) where: Base-Base interactions energy: -343.062 where: short stacking energy: -159.964 Base-Backbone interact. energy: 0.071 local terms energy: -167.286054 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -32.384 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -356.122661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.122661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.122661 (E_RNA) where: Base-Base interactions energy: -207.157 where: short stacking energy: -106.321 Base-Backbone interact. energy: -0.826 local terms energy: -148.139934 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -16.806 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -222.638891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.638891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.638891 (E_RNA) where: Base-Base interactions energy: -103.005 where: short stacking energy: -75.224 Base-Backbone interact. energy: 0.689 local terms energy: -120.322651 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -840.845574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.845574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.845574 (E_RNA) where: Base-Base interactions energy: -587.852 where: short stacking energy: -254.139 Base-Backbone interact. energy: -0.717 local terms energy: -252.276673 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -778.630354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.630354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.630354 (E_RNA) where: Base-Base interactions energy: -532.685 where: short stacking energy: -239.071 Base-Backbone interact. energy: -1.034 local terms energy: -244.911409 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -788.506454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.506454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.506454 (E_RNA) where: Base-Base interactions energy: -539.057 where: short stacking energy: -238.303 Base-Backbone interact. energy: -1.503 local terms energy: -247.946903 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -68.953 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -753.882564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.882564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.882564 (E_RNA) where: Base-Base interactions energy: -535.668 where: short stacking energy: -218.655 Base-Backbone interact. energy: -1.449 local terms energy: -216.765163 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -701.222635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.222635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.222635 (E_RNA) where: Base-Base interactions energy: -460.401 where: short stacking energy: -214.981 Base-Backbone interact. energy: -0.282 local terms energy: -240.539361 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -584.401728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401728 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -171.031 Base-Backbone interact. energy: 1.742 local terms energy: -191.930328 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -36.986 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -554.185091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.185091 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.860 local terms energy: -170.854869 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -490.662239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.662239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.662239 (E_RNA) where: Base-Base interactions energy: -306.799 where: short stacking energy: -147.720 Base-Backbone interact. energy: 0.580 local terms energy: -184.442545 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -32.841 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -338.756066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.756066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.756066 (E_RNA) where: Base-Base interactions energy: -206.565 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.751 local terms energy: -131.439746 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -221.898355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.898355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.898355 (E_RNA) where: Base-Base interactions energy: -96.687 where: short stacking energy: -77.342 Base-Backbone interact. energy: 2.960 local terms energy: -128.172084 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -856.202608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.202608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.202608 (E_RNA) where: Base-Base interactions energy: -610.858 where: short stacking energy: -264.581 Base-Backbone interact. energy: -0.017 local terms energy: -245.327157 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -77.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -791.964811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.964811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.964811 (E_RNA) where: Base-Base interactions energy: -546.899 where: short stacking energy: -252.074 Base-Backbone interact. energy: 0.151 local terms energy: -245.217030 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -69.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -771.619581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.619581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.619581 (E_RNA) where: Base-Base interactions energy: -545.338 where: short stacking energy: -232.174 Base-Backbone interact. energy: -0.532 local terms energy: -225.749412 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -70.815 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -755.669180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.669180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.669180 (E_RNA) where: Base-Base interactions energy: -550.491 where: short stacking energy: -222.188 Base-Backbone interact. energy: -0.748 local terms energy: -204.430448 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -684.603503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.603503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.603503 (E_RNA) where: Base-Base interactions energy: -467.710 where: short stacking energy: -213.412 Base-Backbone interact. energy: -0.028 local terms energy: -216.864974 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -588.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719884 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -164.768 Base-Backbone interact. energy: -1.659 local terms energy: -182.386231 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -30.242 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -543.380893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.380893 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.684 local terms energy: -181.160869 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -460.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.321470 (E_RNA) where: Base-Base interactions energy: -303.135 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.423 local terms energy: -156.762701 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -345.869316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.869316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.869316 (E_RNA) where: Base-Base interactions energy: -209.125 where: short stacking energy: -117.599 Base-Backbone interact. energy: -0.499 local terms energy: -136.244598 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -18.826 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -221.369196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.369196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.369196 (E_RNA) where: Base-Base interactions energy: -82.834 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.184 local terms energy: -138.350917 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -835.371457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.371457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.371457 (E_RNA) where: Base-Base interactions energy: -581.021 where: short stacking energy: -255.909 Base-Backbone interact. energy: -2.782 local terms energy: -251.568786 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -74.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -783.024236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.024236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.024236 (E_RNA) where: Base-Base interactions energy: -554.972 where: short stacking energy: -252.998 Base-Backbone interact. energy: -0.546 local terms energy: -227.506510 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -762.857698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.857698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.857698 (E_RNA) where: Base-Base interactions energy: -544.168 where: short stacking energy: -236.842 Base-Backbone interact. energy: -0.700 local terms energy: -217.990347 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -749.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.307809 (E_RNA) where: Base-Base interactions energy: -522.767 where: short stacking energy: -215.303 Base-Backbone interact. energy: 1.860 local terms energy: -228.401069 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -59.413 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -684.398174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.398174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.398174 (E_RNA) where: Base-Base interactions energy: -473.058 where: short stacking energy: -207.076 Base-Backbone interact. energy: -0.647 local terms energy: -210.693568 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -566.244850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244850 (E_RNA) where: Base-Base interactions energy: -393.370 where: short stacking energy: -184.167 Base-Backbone interact. energy: 5.840 local terms energy: -178.715455 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -39.506 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -578.432230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.432230 (E_RNA) where: Base-Base interactions energy: -399.629 where: short stacking energy: -171.597 Base-Backbone interact. energy: -1.778 local terms energy: -177.025779 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -35.869 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -488.581852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.581852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.581852 (E_RNA) where: Base-Base interactions energy: -321.033 where: short stacking energy: -146.497 Base-Backbone interact. energy: 0.322 local terms energy: -167.871059 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -343.921607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.921607 (E_RNA) where: Base-Base interactions energy: -202.973 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.550 local terms energy: -140.398890 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -221.443728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.443728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.443728 (E_RNA) where: Base-Base interactions energy: -90.079 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.860 local terms energy: -130.504273 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -832.494183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.494183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.494183 (E_RNA) where: Base-Base interactions energy: -584.427 where: short stacking energy: -243.970 Base-Backbone interact. energy: -0.493 local terms energy: -247.573946 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -71.750 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -796.357819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.357819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.357819 (E_RNA) where: Base-Base interactions energy: -553.720 where: short stacking energy: -244.209 Base-Backbone interact. energy: -0.562 local terms energy: -242.075750 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -73.355 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -756.348352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.348352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.348352 (E_RNA) where: Base-Base interactions energy: -536.312 where: short stacking energy: -226.953 Base-Backbone interact. energy: -0.320 local terms energy: -219.716802 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -56.705 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -742.398902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.398902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.398902 (E_RNA) where: Base-Base interactions energy: -514.473 where: short stacking energy: -235.294 Base-Backbone interact. energy: -0.109 local terms energy: -227.817351 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -678.699257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.699257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.699257 (E_RNA) where: Base-Base interactions energy: -453.953 where: short stacking energy: -207.870 Base-Backbone interact. energy: -0.057 local terms energy: -224.689705 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -33.234 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: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -568.703055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.703055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703055 (E_RNA) where: Base-Base interactions energy: -385.740 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.691 local terms energy: -182.272102 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -596.142682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.142682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.142682 (E_RNA) where: Base-Base interactions energy: -400.458 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.929 local terms energy: -194.755854 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -509.822917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.822917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.822917 (E_RNA) where: Base-Base interactions energy: -329.460 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.609 local terms energy: -179.753541 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -33.232 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -336.681064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.681064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.681064 (E_RNA) where: Base-Base interactions energy: -186.941 where: short stacking energy: -101.743 Base-Backbone interact. energy: 0.715 local terms energy: -150.454886 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -17.651 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -196.026599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.026599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.026599 (E_RNA) where: Base-Base interactions energy: -79.700 where: short stacking energy: -79.158 Base-Backbone interact. energy: -1.360 local terms energy: -114.966790 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -837.091243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.091243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.091243 (E_RNA) where: Base-Base interactions energy: -583.939 where: short stacking energy: -249.101 Base-Backbone interact. energy: -1.565 local terms energy: -251.586921 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -72.656 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -773.121551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.121551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.121551 (E_RNA) where: Base-Base interactions energy: -530.576 where: short stacking energy: -221.765 Base-Backbone interact. energy: -1.168 local terms energy: -241.377631 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -787.041216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.041216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.041216 (E_RNA) where: Base-Base interactions energy: -544.700 where: short stacking energy: -232.381 Base-Backbone interact. energy: 1.136 local terms energy: -243.477285 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -34.044 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -757.778527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.778527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.778527 (E_RNA) where: Base-Base interactions energy: -514.834 where: short stacking energy: -238.053 Base-Backbone interact. energy: -1.822 local terms energy: -241.122530 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -70.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -681.696571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.696571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.696571 (E_RNA) where: Base-Base interactions energy: -470.460 where: short stacking energy: -205.300 Base-Backbone interact. energy: 0.090 local terms energy: -211.327499 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -586.359246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.359246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359246 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -194.089 Base-Backbone interact. energy: -0.564 local terms energy: -186.489465 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -44.301 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -557.078904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078904 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -175.659 Base-Backbone interact. energy: 1.992 local terms energy: -189.180716 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -522.253631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.253631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.253631 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -149.279 Base-Backbone interact. energy: -1.785 local terms energy: -168.632784 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -350.788910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.788910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.788910 (E_RNA) where: Base-Base interactions energy: -203.039 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.432 local terms energy: -147.317561 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -18.542 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -197.453652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.453652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.453652 (E_RNA) where: Base-Base interactions energy: -74.140 where: short stacking energy: -69.610 Base-Backbone interact. energy: 0.731 local terms energy: -124.044595 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -826.415626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.415626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.415626 (E_RNA) where: Base-Base interactions energy: -576.600 where: short stacking energy: -249.081 Base-Backbone interact. energy: -0.257 local terms energy: -249.558273 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -71.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -789.952271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.952271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.952271 (E_RNA) where: Base-Base interactions energy: -551.541 where: short stacking energy: -234.464 Base-Backbone interact. energy: 1.133 local terms energy: -239.544090 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -775.871062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.871062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.871062 (E_RNA) where: Base-Base interactions energy: -536.688 where: short stacking energy: -247.260 Base-Backbone interact. energy: -0.728 local terms energy: -238.455776 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -40.783 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: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -768.047929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.047929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.047929 (E_RNA) where: Base-Base interactions energy: -524.845 where: short stacking energy: -230.147 Base-Backbone interact. energy: -0.341 local terms energy: -242.861932 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -71.426 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -672.054413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.054413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.054413 (E_RNA) where: Base-Base interactions energy: -458.675 where: short stacking energy: -203.623 Base-Backbone interact. energy: 0.018 local terms energy: -213.397472 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -60.754 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: 268 Temperature: 1.150000 Total energy: -562.342990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.342990 (E_RNA) where: Base-Base interactions energy: -370.801 where: short stacking energy: -171.712 Base-Backbone interact. energy: -3.569 local terms energy: -187.973092 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -552.943219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943219 (E_RNA) where: Base-Base interactions energy: -366.275 where: short stacking energy: -152.843 Base-Backbone interact. energy: 0.528 local terms energy: -187.195539 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -533.327263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.327263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.327263 (E_RNA) where: Base-Base interactions energy: -363.491 where: short stacking energy: -159.236 Base-Backbone interact. energy: 1.155 local terms energy: -170.990591 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -335.457973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.457973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.457973 (E_RNA) where: Base-Base interactions energy: -182.848 where: short stacking energy: -72.525 Base-Backbone interact. energy: -2.058 local terms energy: -150.552298 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -205.510913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.510913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.510913 (E_RNA) where: Base-Base interactions energy: -66.876 where: short stacking energy: -62.518 Base-Backbone interact. energy: -1.731 local terms energy: -136.903716 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -816.624071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.624071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.624071 (E_RNA) where: Base-Base interactions energy: -573.217 where: short stacking energy: -248.536 Base-Backbone interact. energy: 1.070 local terms energy: -244.476513 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -771.909272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.909272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.909272 (E_RNA) where: Base-Base interactions energy: -530.851 where: short stacking energy: -226.794 Base-Backbone interact. energy: -1.086 local terms energy: -239.972826 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -58.744 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -755.434643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.434643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.434643 (E_RNA) where: Base-Base interactions energy: -520.732 where: short stacking energy: -218.289 Base-Backbone interact. energy: -0.312 local terms energy: -234.390730 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -64.344 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: 269 Temperature: 1.050000 Total energy: -773.196190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.196190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.196190 (E_RNA) where: Base-Base interactions energy: -531.632 where: short stacking energy: -241.311 Base-Backbone interact. energy: -0.858 local terms energy: -240.706507 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -70.969 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: 269 Temperature: 1.100000 Total energy: -674.429338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.429338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.429338 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -213.055 Base-Backbone interact. energy: -2.397 local terms energy: -236.630674 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -572.295532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.295532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295532 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -166.468 Base-Backbone interact. energy: 0.123 local terms energy: -187.804558 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -526.326863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.326863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326863 (E_RNA) where: Base-Base interactions energy: -344.676 where: short stacking energy: -152.931 Base-Backbone interact. energy: -2.091 local terms energy: -179.560022 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -32.402 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: 269 Temperature: 1.250000 Total energy: -530.251903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251903 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -142.464 Base-Backbone interact. energy: 0.554 local terms energy: -175.428245 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -352.048396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.048396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.048396 (E_RNA) where: Base-Base interactions energy: -200.704 where: short stacking energy: -120.533 Base-Backbone interact. energy: 0.946 local terms energy: -152.289737 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -202.917904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.917904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.917904 (E_RNA) where: Base-Base interactions energy: -67.734 where: short stacking energy: -55.900 Base-Backbone interact. energy: -1.168 local terms energy: -134.016386 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -837.207058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.207058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.207058 (E_RNA) where: Base-Base interactions energy: -587.024 where: short stacking energy: -249.740 Base-Backbone interact. energy: 0.536 local terms energy: -250.718701 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -792.120908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.120908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.120908 (E_RNA) where: Base-Base interactions energy: -553.502 where: short stacking energy: -231.948 Base-Backbone interact. energy: -1.144 local terms energy: -237.475215 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -68.160 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -772.991304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.991304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.991304 (E_RNA) where: Base-Base interactions energy: -534.293 where: short stacking energy: -234.031 Base-Backbone interact. energy: -1.302 local terms energy: -237.396246 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -723.571195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.571195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.571195 (E_RNA) where: Base-Base interactions energy: -493.816 where: short stacking energy: -222.464 Base-Backbone interact. energy: -0.689 local terms energy: -229.066596 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -650.950188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.950188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.950188 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -183.673 Base-Backbone interact. energy: -0.258 local terms energy: -226.262764 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -28.815 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: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -596.910457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910457 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -176.048 Base-Backbone interact. energy: 1.149 local terms energy: -202.102539 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -45.144 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: 270 Temperature: 1.200000 Total energy: -527.965487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.965487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965487 (E_RNA) where: Base-Base interactions energy: -357.987 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.639 local terms energy: -169.339540 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -500.064268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.064268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.064268 (E_RNA) where: Base-Base interactions energy: -328.620 where: short stacking energy: -143.052 Base-Backbone interact. energy: -1.075 local terms energy: -170.369671 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -361.776196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.776196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.776196 (E_RNA) where: Base-Base interactions energy: -193.896 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.832 local terms energy: -167.047773 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -19.693 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -206.335992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.335992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.335992 (E_RNA) where: Base-Base interactions energy: -92.484 where: short stacking energy: -79.276 Base-Backbone interact. energy: -0.822 local terms energy: -113.029567 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -838.463541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.463541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.463541 (E_RNA) where: Base-Base interactions energy: -575.387 where: short stacking energy: -245.106 Base-Backbone interact. energy: -1.528 local terms energy: -261.549229 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -73.856 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: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -786.065569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.065569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.065569 (E_RNA) where: Base-Base interactions energy: -543.187 where: short stacking energy: -230.759 Base-Backbone interact. energy: -0.396 local terms energy: -242.482489 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -70.964 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -755.234549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.234549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.234549 (E_RNA) where: Base-Base interactions energy: -540.761 where: short stacking energy: -220.717 Base-Backbone interact. energy: 1.864 local terms energy: -216.336767 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -58.773 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -730.528744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.528744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.528744 (E_RNA) where: Base-Base interactions energy: -509.251 where: short stacking energy: -208.836 Base-Backbone interact. energy: -0.318 local terms energy: -220.959436 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -666.592428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.592428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.592428 (E_RNA) where: Base-Base interactions energy: -454.595 where: short stacking energy: -191.589 Base-Backbone interact. energy: -0.544 local terms energy: -211.453507 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -596.254919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254919 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -175.966 Base-Backbone interact. energy: 0.504 local terms energy: -201.315634 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -38.511 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -553.165923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.165923 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.959 local terms energy: -192.081133 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -503.923273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.923273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.923273 (E_RNA) where: Base-Base interactions energy: -324.722 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.760 local terms energy: -178.441673 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -360.114368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.114368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.114368 (E_RNA) where: Base-Base interactions energy: -219.237 where: short stacking energy: -128.293 Base-Backbone interact. energy: -1.044 local terms energy: -139.833096 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -23.659 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: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -197.831459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.831459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.831459 (E_RNA) where: Base-Base interactions energy: -75.479 where: short stacking energy: -68.777 Base-Backbone interact. energy: -1.022 local terms energy: -121.330001 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: 0.716 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -838.542469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.542469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.542469 (E_RNA) where: Base-Base interactions energy: -591.144 where: short stacking energy: -256.135 Base-Backbone interact. energy: 0.393 local terms energy: -247.791067 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -803.473961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.473961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.473961 (E_RNA) where: Base-Base interactions energy: -554.353 where: short stacking energy: -250.031 Base-Backbone interact. energy: -1.968 local terms energy: -247.152632 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -78.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -760.241588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.241588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.241588 (E_RNA) where: Base-Base interactions energy: -538.235 where: short stacking energy: -223.332 Base-Backbone interact. energy: -0.396 local terms energy: -221.611039 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -718.974030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.974030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.974030 (E_RNA) where: Base-Base interactions energy: -496.192 where: short stacking energy: -206.162 Base-Backbone interact. energy: 1.739 local terms energy: -224.521338 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -60.364 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -696.344463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.344463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344463 (E_RNA) where: Base-Base interactions energy: -461.738 where: short stacking energy: -217.156 Base-Backbone interact. energy: -0.971 local terms energy: -233.635417 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -549.313390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313390 (E_RNA) where: Base-Base interactions energy: -358.567 where: short stacking energy: -155.930 Base-Backbone interact. energy: 0.227 local terms energy: -190.973793 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -26.343 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -579.942833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942833 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -166.745 Base-Backbone interact. energy: 4.019 local terms energy: -181.167233 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -38.783 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -505.992894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.992894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.992894 (E_RNA) where: Base-Base interactions energy: -338.043 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.950 local terms energy: -166.999792 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -19.967 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -352.452918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.452918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.452918 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.541 local terms energy: -158.476836 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -10.364 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -207.651035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.651035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.651035 (E_RNA) where: Base-Base interactions energy: -68.713 where: short stacking energy: -55.726 Base-Backbone interact. energy: -0.555 local terms energy: -138.383387 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: 9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -833.847218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.847218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.847218 (E_RNA) where: Base-Base interactions energy: -582.039 where: short stacking energy: -252.579 Base-Backbone interact. energy: 0.742 local terms energy: -252.550484 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -32.447 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -795.669829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.669829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.669829 (E_RNA) where: Base-Base interactions energy: -555.367 where: short stacking energy: -252.046 Base-Backbone interact. energy: -0.657 local terms energy: -239.646090 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -73.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -749.204229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.204229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.204229 (E_RNA) where: Base-Base interactions energy: -519.559 where: short stacking energy: -221.255 Base-Backbone interact. energy: -0.080 local terms energy: -229.565209 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -59.181 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -733.351976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.351976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.351976 (E_RNA) where: Base-Base interactions energy: -509.866 where: short stacking energy: -218.456 Base-Backbone interact. energy: -0.126 local terms energy: -223.360635 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -54.853 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -675.290355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.290355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.290355 (E_RNA) where: Base-Base interactions energy: -455.529 where: short stacking energy: -216.194 Base-Backbone interact. energy: -0.539 local terms energy: -219.221563 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -594.965722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.965722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965722 (E_RNA) where: Base-Base interactions energy: -385.147 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.712 local terms energy: -209.106411 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -529.133657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133657 (E_RNA) where: Base-Base interactions energy: -356.148 where: short stacking energy: -158.455 Base-Backbone interact. energy: 0.082 local terms energy: -173.067823 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -552.600021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.600021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600021 (E_RNA) where: Base-Base interactions energy: -359.034 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.486 local terms energy: -193.079908 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -339.077830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.077830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.077830 (E_RNA) where: Base-Base interactions energy: -199.834 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.828 local terms energy: -138.415833 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -201.229906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.229906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.229906 (E_RNA) where: Base-Base interactions energy: -83.027 where: short stacking energy: -65.176 Base-Backbone interact. energy: -0.341 local terms energy: -117.862045 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -830.550953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.550953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.550953 (E_RNA) where: Base-Base interactions energy: -582.208 where: short stacking energy: -245.818 Base-Backbone interact. energy: -1.197 local terms energy: -247.145904 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -76.709 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -792.515169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.515169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.515169 (E_RNA) where: Base-Base interactions energy: -556.095 where: short stacking energy: -243.893 Base-Backbone interact. energy: -0.536 local terms energy: -235.884227 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -766.139685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.139685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.139685 (E_RNA) where: Base-Base interactions energy: -539.071 where: short stacking energy: -235.391 Base-Backbone interact. energy: -0.223 local terms energy: -226.846333 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -720.898740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.898740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.898740 (E_RNA) where: Base-Base interactions energy: -515.998 where: short stacking energy: -211.102 Base-Backbone interact. energy: 1.115 local terms energy: -206.015845 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -687.794754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.794754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.794754 (E_RNA) where: Base-Base interactions energy: -466.775 where: short stacking energy: -221.240 Base-Backbone interact. energy: 2.557 local terms energy: -223.576833 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.172785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172785 (E_RNA) where: Base-Base interactions energy: -398.011 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.986 local terms energy: -175.175894 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -561.903013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903013 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.235 local terms energy: -179.086315 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -41.395 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -568.633557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633557 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.288 local terms energy: -185.742681 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -36.054 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -225.576950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.576950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.576950 (E_RNA) where: Base-Base interactions energy: -88.664 where: short stacking energy: -76.484 Base-Backbone interact. energy: -0.673 local terms energy: -136.240456 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -2.583 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -351.749093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.749093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.749093 (E_RNA) where: Base-Base interactions energy: -204.647 where: short stacking energy: -97.749 Base-Backbone interact. energy: -1.392 local terms energy: -145.710715 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -9.060 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -842.671476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.671476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.671476 (E_RNA) where: Base-Base interactions energy: -596.328 where: short stacking energy: -256.107 Base-Backbone interact. energy: -0.031 local terms energy: -246.311856 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -780.895878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.895878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.895878 (E_RNA) where: Base-Base interactions energy: -542.343 where: short stacking energy: -241.660 Base-Backbone interact. energy: 0.412 local terms energy: -238.965399 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -38.962 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -776.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.032259 (E_RNA) where: Base-Base interactions energy: -542.109 where: short stacking energy: -226.252 Base-Backbone interact. energy: -0.440 local terms energy: -233.483721 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -714.391958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.391958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.391958 (E_RNA) where: Base-Base interactions energy: -479.044 where: short stacking energy: -206.731 Base-Backbone interact. energy: -1.039 local terms energy: -234.308449 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -677.606923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.606923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.606923 (E_RNA) where: Base-Base interactions energy: -457.443 where: short stacking energy: -210.732 Base-Backbone interact. energy: -0.517 local terms energy: -219.646689 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -60.300 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: 275 Temperature: 1.150000 Total energy: -582.571556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571556 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.814 local terms energy: -193.394789 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -41.018 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -575.764782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764782 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.549 local terms energy: -171.339081 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -19.670 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: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -546.928655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.928655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.928655 (E_RNA) where: Base-Base interactions energy: -361.019 where: short stacking energy: -166.889 Base-Backbone interact. energy: 0.236 local terms energy: -186.145740 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -220.637070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.637070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.637070 (E_RNA) where: Base-Base interactions energy: -90.182 where: short stacking energy: -86.907 Base-Backbone interact. energy: -0.558 local terms energy: -129.896480 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -413.580814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.580814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.580814 (E_RNA) where: Base-Base interactions energy: -272.230 where: short stacking energy: -117.472 Base-Backbone interact. energy: 3.276 local terms energy: -144.627112 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -26.123 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -834.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.612241 (E_RNA) where: Base-Base interactions energy: -583.070 where: short stacking energy: -251.276 Base-Backbone interact. energy: -0.755 local terms energy: -250.787090 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -76.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -803.388594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.388594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.388594 (E_RNA) where: Base-Base interactions energy: -558.655 where: short stacking energy: -253.249 Base-Backbone interact. energy: 0.254 local terms energy: -244.988174 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -74.534 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -777.140834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.140834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.140834 (E_RNA) where: Base-Base interactions energy: -544.424 where: short stacking energy: -223.360 Base-Backbone interact. energy: -0.448 local terms energy: -232.269038 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -32.032 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -717.091936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.091936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.091936 (E_RNA) where: Base-Base interactions energy: -510.598 where: short stacking energy: -220.070 Base-Backbone interact. energy: -1.071 local terms energy: -205.422965 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -684.264839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.264839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.264839 (E_RNA) where: Base-Base interactions energy: -470.317 where: short stacking energy: -205.699 Base-Backbone interact. energy: -0.622 local terms energy: -213.326480 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -591.565618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565618 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -178.656 Base-Backbone interact. energy: -0.930 local terms energy: -194.605657 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -43.007 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -572.047184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.047184 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.381 local terms energy: -177.200348 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -37.741 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -557.921150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921150 (E_RNA) where: Base-Base interactions energy: -359.658 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.976 local terms energy: -197.287212 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -468.767839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.767839 (E_RNA) where: Base-Base interactions energy: -298.718 where: short stacking energy: -124.584 Base-Backbone interact. energy: 2.311 local terms energy: -172.360760 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -191.640708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.640708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.640708 (E_RNA) where: Base-Base interactions energy: -83.521 where: short stacking energy: -71.778 Base-Backbone interact. energy: 1.051 local terms energy: -109.170711 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -828.392233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.392233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.392233 (E_RNA) where: Base-Base interactions energy: -572.548 where: short stacking energy: -256.566 Base-Backbone interact. energy: -1.137 local terms energy: -254.706995 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -803.347069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.347069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.347069 (E_RNA) where: Base-Base interactions energy: -563.985 where: short stacking energy: -241.311 Base-Backbone interact. energy: -0.538 local terms energy: -238.823919 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -77.558 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: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -765.712083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.712083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.712083 (E_RNA) where: Base-Base interactions energy: -541.194 where: short stacking energy: -243.077 Base-Backbone interact. energy: -0.336 local terms energy: -224.181844 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -742.207631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.207631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.207631 (E_RNA) where: Base-Base interactions energy: -508.734 where: short stacking energy: -222.231 Base-Backbone interact. energy: -0.852 local terms energy: -232.622084 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -65.586 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -688.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.666189 (E_RNA) where: Base-Base interactions energy: -468.346 where: short stacking energy: -217.402 Base-Backbone interact. energy: -1.149 local terms energy: -219.171600 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -593.647780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647780 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -176.162 Base-Backbone interact. energy: -1.041 local terms energy: -198.271658 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -571.078266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.078266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078266 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.381 local terms energy: -184.622405 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -520.122255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.122255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.122255 (E_RNA) where: Base-Base interactions energy: -350.350 where: short stacking energy: -157.924 Base-Backbone interact. energy: -1.043 local terms energy: -168.729527 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -35.571 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -440.949802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.949802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.949802 (E_RNA) where: Base-Base interactions energy: -273.364 where: short stacking energy: -127.423 Base-Backbone interact. energy: 1.563 local terms energy: -169.148494 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -215.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.051095 (E_RNA) where: Base-Base interactions energy: -81.093 where: short stacking energy: -59.002 Base-Backbone interact. energy: -0.923 local terms energy: -133.035846 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -3.497 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -836.753422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.753422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.753422 (E_RNA) where: Base-Base interactions energy: -582.956 where: short stacking energy: -246.617 Base-Backbone interact. energy: -1.115 local terms energy: -252.681515 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -75.724 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -798.942932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.942932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.942932 (E_RNA) where: Base-Base interactions energy: -551.097 where: short stacking energy: -240.440 Base-Backbone interact. energy: -0.820 local terms energy: -247.026346 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -771.676434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.676434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.676434 (E_RNA) where: Base-Base interactions energy: -542.814 where: short stacking energy: -229.974 Base-Backbone interact. energy: -1.640 local terms energy: -227.222697 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -750.148090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.148090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.148090 (E_RNA) where: Base-Base interactions energy: -513.659 where: short stacking energy: -216.253 Base-Backbone interact. energy: 0.011 local terms energy: -236.500565 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -36.003 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -685.910925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.910925 (E_RNA) where: Base-Base interactions energy: -455.098 where: short stacking energy: -211.423 Base-Backbone interact. energy: -1.364 local terms energy: -229.448876 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -597.263082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.263082 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -182.148 Base-Backbone interact. energy: -1.749 local terms energy: -194.536877 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -37.144 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -577.048972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048972 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -183.883 Base-Backbone interact. energy: -0.518 local terms energy: -170.092748 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -32.001 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -469.956236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.956236 (E_RNA) where: Base-Base interactions energy: -303.075 where: short stacking energy: -144.418 Base-Backbone interact. energy: 1.781 local terms energy: -168.661679 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -459.893866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.893866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.893866 (E_RNA) where: Base-Base interactions energy: -306.193 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.888 local terms energy: -152.812240 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -203.845477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.845477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.845477 (E_RNA) where: Base-Base interactions energy: -80.381 where: short stacking energy: -76.271 Base-Backbone interact. energy: -1.157 local terms energy: -122.307185 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -841.428170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.428170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.428170 (E_RNA) where: Base-Base interactions energy: -582.308 where: short stacking energy: -245.981 Base-Backbone interact. energy: -0.128 local terms energy: -258.991869 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -789.356370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.356370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.356370 (E_RNA) where: Base-Base interactions energy: -549.163 where: short stacking energy: -233.873 Base-Backbone interact. energy: -0.264 local terms energy: -239.929368 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -72.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -769.472431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.472431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.472431 (E_RNA) where: Base-Base interactions energy: -532.589 where: short stacking energy: -217.962 Base-Backbone interact. energy: -0.110 local terms energy: -236.773752 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -62.107 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -723.708382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.708382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.708382 (E_RNA) where: Base-Base interactions energy: -491.451 where: short stacking energy: -209.496 Base-Backbone interact. energy: -0.783 local terms energy: -231.474212 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -62.685 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: 279 Temperature: 1.100000 Total energy: -685.475512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.475512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.475512 (E_RNA) where: Base-Base interactions energy: -471.178 where: short stacking energy: -214.899 Base-Backbone interact. energy: 0.223 local terms energy: -214.520051 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -591.776362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.776362 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -180.017 Base-Backbone interact. energy: -0.388 local terms energy: -200.304625 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -31.257 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -562.234883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234883 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.059 local terms energy: -182.509503 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -496.959267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.959267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.959267 (E_RNA) where: Base-Base interactions energy: -322.273 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.540 local terms energy: -174.146174 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -436.909095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.909095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.909095 (E_RNA) where: Base-Base interactions energy: -290.964 where: short stacking energy: -130.579 Base-Backbone interact. energy: 0.033 local terms energy: -145.978134 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -200.490079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.490079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.490079 (E_RNA) where: Base-Base interactions energy: -64.275 where: short stacking energy: -60.984 Base-Backbone interact. energy: 0.321 local terms energy: -136.535534 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -835.532629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.532629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.532629 (E_RNA) where: Base-Base interactions energy: -579.592 where: short stacking energy: -252.924 Base-Backbone interact. energy: 0.010 local terms energy: -255.949831 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -76.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -780.934194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.934194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.934194 (E_RNA) where: Base-Base interactions energy: -538.857 where: short stacking energy: -236.143 Base-Backbone interact. energy: -1.127 local terms energy: -240.949879 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -760.800835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.800835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.800835 (E_RNA) where: Base-Base interactions energy: -515.287 where: short stacking energy: -229.018 Base-Backbone interact. energy: -0.739 local terms energy: -244.774340 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -61.968 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -727.717226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.717226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.717226 (E_RNA) where: Base-Base interactions energy: -505.739 where: short stacking energy: -234.900 Base-Backbone interact. energy: -0.266 local terms energy: -221.711444 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -682.947279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.947279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.947279 (E_RNA) where: Base-Base interactions energy: -462.460 where: short stacking energy: -222.013 Base-Backbone interact. energy: -1.295 local terms energy: -219.192441 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -600.290306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.290306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290306 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -190.884 Base-Backbone interact. energy: -0.674 local terms energy: -188.607320 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -583.991366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.991366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991366 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.829 local terms energy: -186.365830 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -42.819 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: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -466.032616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.032616 (E_RNA) where: Base-Base interactions energy: -285.819 where: short stacking energy: -148.822 Base-Backbone interact. energy: 1.602 local terms energy: -181.815316 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -482.688696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.688696 (E_RNA) where: Base-Base interactions energy: -339.827 where: short stacking energy: -151.598 Base-Backbone interact. energy: 0.283 local terms energy: -143.145031 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -224.850313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.850313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.850313 (E_RNA) where: Base-Base interactions energy: -77.674 where: short stacking energy: -59.948 Base-Backbone interact. energy: 1.167 local terms energy: -148.342507 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -837.207512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.207512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.207512 (E_RNA) where: Base-Base interactions energy: -596.908 where: short stacking energy: -255.584 Base-Backbone interact. energy: -0.991 local terms energy: -239.308234 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -791.252713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.252713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.252713 (E_RNA) where: Base-Base interactions energy: -551.869 where: short stacking energy: -249.017 Base-Backbone interact. energy: -2.046 local terms energy: -237.338144 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -37.271 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -751.756666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.756666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.756666 (E_RNA) where: Base-Base interactions energy: -521.499 where: short stacking energy: -220.591 Base-Backbone interact. energy: -0.350 local terms energy: -229.907342 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -733.781257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.781257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.781257 (E_RNA) where: Base-Base interactions energy: -519.919 where: short stacking energy: -227.964 Base-Backbone interact. energy: -0.526 local terms energy: -213.336439 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -59.076 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -692.667730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.667730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.667730 (E_RNA) where: Base-Base interactions energy: -475.461 where: short stacking energy: -208.626 Base-Backbone interact. energy: -0.691 local terms energy: -216.514961 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -587.136407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136407 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -169.466 Base-Backbone interact. energy: -1.723 local terms energy: -190.168108 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -38.873 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -549.470247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470247 (E_RNA) where: Base-Base interactions energy: -376.451 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.478 local terms energy: -172.540921 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -482.485578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.485578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.485578 (E_RNA) where: Base-Base interactions energy: -344.152 where: short stacking energy: -136.750 Base-Backbone interact. energy: -1.018 local terms energy: -137.315168 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -456.558111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.558111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.558111 (E_RNA) where: Base-Base interactions energy: -287.275 where: short stacking energy: -131.952 Base-Backbone interact. energy: -0.816 local terms energy: -168.467157 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -28.620 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -204.494620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.494620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.494620 (E_RNA) where: Base-Base interactions energy: -86.523 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.892 local terms energy: -117.078962 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -833.106419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.106419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.106419 (E_RNA) where: Base-Base interactions energy: -601.113 where: short stacking energy: -250.965 Base-Backbone interact. energy: -2.115 local terms energy: -229.878974 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -787.274361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.274361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.274361 (E_RNA) where: Base-Base interactions energy: -544.177 where: short stacking energy: -244.073 Base-Backbone interact. energy: -0.802 local terms energy: -242.295423 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -73.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -772.915400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.915400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.915400 (E_RNA) where: Base-Base interactions energy: -547.350 where: short stacking energy: -224.088 Base-Backbone interact. energy: 2.633 local terms energy: -228.199035 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -57.948 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -729.841662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.841662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.841662 (E_RNA) where: Base-Base interactions energy: -499.382 where: short stacking energy: -215.886 Base-Backbone interact. energy: -0.111 local terms energy: -230.348447 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -669.459915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.459915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.459915 (E_RNA) where: Base-Base interactions energy: -463.652 where: short stacking energy: -205.591 Base-Backbone interact. energy: 0.132 local terms energy: -205.940132 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -593.131984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.131984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.131984 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -178.107 Base-Backbone interact. energy: -1.590 local terms energy: -206.023391 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -576.091021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091021 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.880 local terms energy: -181.368824 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -27.399 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -474.062347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.062347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.062347 (E_RNA) where: Base-Base interactions energy: -311.878 where: short stacking energy: -128.036 Base-Backbone interact. energy: -1.353 local terms energy: -160.831220 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -431.009930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.009930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.009930 (E_RNA) where: Base-Base interactions energy: -277.229 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.412 local terms energy: -153.368821 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -14.832 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -226.519215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.519215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.519215 (E_RNA) where: Base-Base interactions energy: -96.622 where: short stacking energy: -61.409 Base-Backbone interact. energy: 0.253 local terms energy: -130.150781 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -832.335959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.335959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.335959 (E_RNA) where: Base-Base interactions energy: -581.799 where: short stacking energy: -243.029 Base-Backbone interact. energy: -0.702 local terms energy: -249.834271 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -72.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -780.102763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.102763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.102763 (E_RNA) where: Base-Base interactions energy: -537.577 where: short stacking energy: -238.881 Base-Backbone interact. energy: -1.200 local terms energy: -241.325739 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -68.837 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -766.888967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.888967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.888967 (E_RNA) where: Base-Base interactions energy: -530.246 where: short stacking energy: -235.229 Base-Backbone interact. energy: -0.765 local terms energy: -235.877850 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -719.127978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.127978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.127978 (E_RNA) where: Base-Base interactions energy: -514.184 where: short stacking energy: -216.101 Base-Backbone interact. energy: -0.494 local terms energy: -204.449586 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -679.802358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.802358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.802358 (E_RNA) where: Base-Base interactions energy: -459.689 where: short stacking energy: -213.871 Base-Backbone interact. energy: -0.827 local terms energy: -219.286995 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -26.496 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -589.594837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594837 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -183.745 Base-Backbone interact. energy: -0.037 local terms energy: -183.294662 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -599.475632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475632 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -170.214 Base-Backbone interact. energy: -1.170 local terms energy: -199.035650 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -45.181 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -474.626712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.626712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.626712 (E_RNA) where: Base-Base interactions energy: -307.926 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.711 local terms energy: -165.989684 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -429.108188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.108188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.108188 (E_RNA) where: Base-Base interactions energy: -277.542 where: short stacking energy: -130.671 Base-Backbone interact. energy: -0.794 local terms energy: -150.772128 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -15.210 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: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -222.691902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.691902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.691902 (E_RNA) where: Base-Base interactions energy: -78.510 where: short stacking energy: -54.152 Base-Backbone interact. energy: -0.378 local terms energy: -143.803651 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -833.760901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.760901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.760901 (E_RNA) where: Base-Base interactions energy: -584.870 where: short stacking energy: -241.506 Base-Backbone interact. energy: -1.683 local terms energy: -247.208153 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -71.271 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -788.828203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.828203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.828203 (E_RNA) where: Base-Base interactions energy: -549.875 where: short stacking energy: -229.250 Base-Backbone interact. energy: -0.478 local terms energy: -238.474717 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -762.415600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.415600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.415600 (E_RNA) where: Base-Base interactions energy: -528.120 where: short stacking energy: -230.087 Base-Backbone interact. energy: -0.758 local terms energy: -233.538168 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -32.208 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: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -736.776441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.776441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.776441 (E_RNA) where: Base-Base interactions energy: -512.892 where: short stacking energy: -224.470 Base-Backbone interact. energy: 0.864 local terms energy: -224.748798 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -56.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -686.338419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.338419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.338419 (E_RNA) where: Base-Base interactions energy: -455.047 where: short stacking energy: -201.914 Base-Backbone interact. energy: -0.649 local terms energy: -230.642393 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -588.797606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797606 (E_RNA) where: Base-Base interactions energy: -394.403 where: short stacking energy: -183.269 Base-Backbone interact. energy: -0.546 local terms energy: -193.848481 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -604.487212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.487212 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.816 local terms energy: -196.281922 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -489.401377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.401377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401377 (E_RNA) where: Base-Base interactions energy: -315.143 where: short stacking energy: -124.701 Base-Backbone interact. energy: -1.195 local terms energy: -173.064128 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -455.450931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.450931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450931 (E_RNA) where: Base-Base interactions energy: -304.314 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.428 local terms energy: -150.708587 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -214.591899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.591899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.591899 (E_RNA) where: Base-Base interactions energy: -71.562 where: short stacking energy: -70.495 Base-Backbone interact. energy: 0.186 local terms energy: -143.216420 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: 3.663 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -831.244915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.244915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.244915 (E_RNA) where: Base-Base interactions energy: -584.013 where: short stacking energy: -245.757 Base-Backbone interact. energy: 0.782 local terms energy: -248.014444 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -73.640 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -798.529617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.529617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.529617 (E_RNA) where: Base-Base interactions energy: -553.584 where: short stacking energy: -249.223 Base-Backbone interact. energy: -0.220 local terms energy: -244.725696 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -775.430265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.430265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.430265 (E_RNA) where: Base-Base interactions energy: -546.021 where: short stacking energy: -222.575 Base-Backbone interact. energy: -0.808 local terms energy: -228.601328 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -64.162 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -693.665533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.665533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.665533 (E_RNA) where: Base-Base interactions energy: -469.088 where: short stacking energy: -220.732 Base-Backbone interact. energy: -0.747 local terms energy: -223.830137 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -66.954 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -709.543378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.543378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.543378 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -197.826 Base-Backbone interact. energy: -0.207 local terms energy: -220.843719 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -56.676 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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -586.500352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500352 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -181.099 Base-Backbone interact. energy: -0.418 local terms energy: -187.587235 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -587.148109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148109 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -183.977 Base-Backbone interact. energy: 0.226 local terms energy: -191.517680 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -464.659540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.659540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.659540 (E_RNA) where: Base-Base interactions energy: -293.590 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.923 local terms energy: -171.992209 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -458.941169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.941169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.941169 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -130.479 Base-Backbone interact. energy: 4.167 local terms energy: -164.918073 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -19.583 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -205.718084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.718084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.718084 (E_RNA) where: Base-Base interactions energy: -88.091 where: short stacking energy: -77.682 Base-Backbone interact. energy: -0.088 local terms energy: -117.539157 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -19.474 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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -810.778185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.778185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.778185 (E_RNA) where: Base-Base interactions energy: -565.542 where: short stacking energy: -257.120 Base-Backbone interact. energy: -1.380 local terms energy: -243.855328 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -835.988481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.988481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.988481 (E_RNA) where: Base-Base interactions energy: -577.979 where: short stacking energy: -256.879 Base-Backbone interact. energy: -2.182 local terms energy: -255.827114 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -763.394182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.394182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.394182 (E_RNA) where: Base-Base interactions energy: -528.983 where: short stacking energy: -239.184 Base-Backbone interact. energy: -1.285 local terms energy: -233.126562 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -65.954 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -708.506463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.506463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.506463 (E_RNA) where: Base-Base interactions energy: -487.069 where: short stacking energy: -230.404 Base-Backbone interact. energy: -0.351 local terms energy: -221.086420 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -73.766 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -719.140359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.140359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.140359 (E_RNA) where: Base-Base interactions energy: -495.052 where: short stacking energy: -213.337 Base-Backbone interact. energy: 0.402 local terms energy: -224.489750 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -63.858 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: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -597.902808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902808 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -186.589 Base-Backbone interact. energy: -1.033 local terms energy: -194.940087 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -576.991872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991872 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.754 local terms energy: -193.188246 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -469.869414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.869414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.869414 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.419 local terms energy: -164.438991 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -437.506897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.506897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.506897 (E_RNA) where: Base-Base interactions energy: -281.749 where: short stacking energy: -120.724 Base-Backbone interact. energy: 0.185 local terms energy: -155.942712 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -211.387326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.387326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.387326 (E_RNA) where: Base-Base interactions energy: -81.197 where: short stacking energy: -77.701 Base-Backbone interact. energy: 0.467 local terms energy: -130.657503 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -814.037612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.037612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.037612 (E_RNA) where: Base-Base interactions energy: -565.922 where: short stacking energy: -250.614 Base-Backbone interact. energy: -1.081 local terms energy: -247.035020 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -77.339 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -822.690929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.690929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.690929 (E_RNA) where: Base-Base interactions energy: -582.756 where: short stacking energy: -247.095 Base-Backbone interact. energy: -0.111 local terms energy: -239.823582 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -753.288240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.288240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.288240 (E_RNA) where: Base-Base interactions energy: -514.072 where: short stacking energy: -228.844 Base-Backbone interact. energy: -0.520 local terms energy: -238.696231 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -65.329 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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -719.830782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.830782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.830782 (E_RNA) where: Base-Base interactions energy: -494.217 where: short stacking energy: -222.835 Base-Backbone interact. energy: -0.609 local terms energy: -225.005228 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -58.672 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: 287 Temperature: 1.100000 Total energy: -673.784018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.784018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.784018 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -220.372 Base-Backbone interact. energy: -0.457 local terms energy: -230.126940 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -73.347 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: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -589.155853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155853 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.315 local terms energy: -193.429752 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -36.402 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: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -535.120299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.120299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120299 (E_RNA) where: Base-Base interactions energy: -352.359 where: short stacking energy: -157.989 Base-Backbone interact. energy: 1.431 local terms energy: -184.192299 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -453.129368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.129368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.129368 (E_RNA) where: Base-Base interactions energy: -288.761 where: short stacking energy: -135.222 Base-Backbone interact. energy: 1.320 local terms energy: -165.688671 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -447.754551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.754551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.754551 (E_RNA) where: Base-Base interactions energy: -291.031 where: short stacking energy: -129.977 Base-Backbone interact. energy: 2.121 local terms energy: -158.844852 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -224.593531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.593531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.593531 (E_RNA) where: Base-Base interactions energy: -97.689 where: short stacking energy: -68.554 Base-Backbone interact. energy: -1.368 local terms energy: -125.536267 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -824.625299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.625299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.625299 (E_RNA) where: Base-Base interactions energy: -567.857 where: short stacking energy: -240.575 Base-Backbone interact. energy: -0.738 local terms energy: -256.030475 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -795.624083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.624083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.624083 (E_RNA) where: Base-Base interactions energy: -543.133 where: short stacking energy: -240.752 Base-Backbone interact. energy: -1.854 local terms energy: -250.637449 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -77.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -767.709097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.709097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.709097 (E_RNA) where: Base-Base interactions energy: -540.618 where: short stacking energy: -215.477 Base-Backbone interact. energy: -0.405 local terms energy: -226.686022 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -61.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -719.347057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.347057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.347057 (E_RNA) where: Base-Base interactions energy: -492.377 where: short stacking energy: -196.464 Base-Backbone interact. energy: -0.165 local terms energy: -226.805133 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -662.336641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.336641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.336641 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -190.674 Base-Backbone interact. energy: 0.210 local terms energy: -220.824727 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -572.170411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.170411 (E_RNA) where: Base-Base interactions energy: -388.036 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.326 local terms energy: -183.808151 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -35.759 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -588.371206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.371206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371206 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -191.386 Base-Backbone interact. energy: -0.969 local terms energy: -179.091413 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -437.079666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.079666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.079666 (E_RNA) where: Base-Base interactions energy: -281.369 where: short stacking energy: -133.418 Base-Backbone interact. energy: -0.679 local terms energy: -155.031107 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -463.062448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.062448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.062448 (E_RNA) where: Base-Base interactions energy: -294.525 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.050 local terms energy: -168.488299 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -207.858950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.858950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.858950 (E_RNA) where: Base-Base interactions energy: -79.430 where: short stacking energy: -52.067 Base-Backbone interact. energy: 1.114 local terms energy: -129.542600 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: 3.861 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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -835.436116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.436116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.436116 (E_RNA) where: Base-Base interactions energy: -573.600 where: short stacking energy: -239.086 Base-Backbone interact. energy: -1.778 local terms energy: -260.057557 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -73.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -804.327242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.327242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.327242 (E_RNA) where: Base-Base interactions energy: -566.386 where: short stacking energy: -257.755 Base-Backbone interact. energy: -0.612 local terms energy: -237.329210 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -75.058 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -753.854218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.854218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.854218 (E_RNA) where: Base-Base interactions energy: -520.599 where: short stacking energy: -220.840 Base-Backbone interact. energy: -0.509 local terms energy: -232.745831 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -718.778910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.778910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.778910 (E_RNA) where: Base-Base interactions energy: -503.187 where: short stacking energy: -213.404 Base-Backbone interact. energy: 1.896 local terms energy: -217.488087 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -63.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -654.500493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.500493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.500493 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -201.406 Base-Backbone interact. energy: -1.879 local terms energy: -214.500194 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -563.423012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423012 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.390 local terms energy: -186.344594 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -559.861856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.861856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861856 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -164.816 Base-Backbone interact. energy: -1.032 local terms energy: -191.552691 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -40.228 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -519.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.650111 (E_RNA) where: Base-Base interactions energy: -343.237 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.752 local terms energy: -175.661344 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -471.380770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.380770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.380770 (E_RNA) where: Base-Base interactions energy: -313.454 where: short stacking energy: -143.075 Base-Backbone interact. energy: -1.042 local terms energy: -156.885474 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -26.888 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: 289 Temperature: 1.350000 Total energy: -237.303936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.303936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.303936 (E_RNA) where: Base-Base interactions energy: -112.003 where: short stacking energy: -96.460 Base-Backbone interact. energy: 0.940 local terms energy: -126.240028 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -841.353935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.353935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.353935 (E_RNA) where: Base-Base interactions energy: -589.207 where: short stacking energy: -248.833 Base-Backbone interact. energy: -0.973 local terms energy: -251.173695 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -72.694 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -797.860454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.860454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.860454 (E_RNA) where: Base-Base interactions energy: -548.568 where: short stacking energy: -242.491 Base-Backbone interact. energy: 0.191 local terms energy: -249.483194 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -74.707 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -772.847944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.847944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.847944 (E_RNA) where: Base-Base interactions energy: -538.183 where: short stacking energy: -225.337 Base-Backbone interact. energy: -0.539 local terms energy: -234.125710 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -67.096 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -756.578148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.578148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.578148 (E_RNA) where: Base-Base interactions energy: -526.034 where: short stacking energy: -215.553 Base-Backbone interact. energy: -0.559 local terms energy: -229.985491 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -60.888 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: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -667.646114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.646114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.646114 (E_RNA) where: Base-Base interactions energy: -461.060 where: short stacking energy: -208.123 Base-Backbone interact. energy: -1.275 local terms energy: -205.311672 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -52.994 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -559.054008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.054008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054008 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.435 local terms energy: -193.104956 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -511.547510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.547510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547510 (E_RNA) where: Base-Base interactions energy: -343.734 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.889 local terms energy: -166.925009 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -19.648 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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -550.402828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.402828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.402828 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -180.851 Base-Backbone interact. energy: -0.725 local terms energy: -176.954512 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -40.822 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: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -444.010781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.010781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.010781 (E_RNA) where: Base-Base interactions energy: -287.804 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.209 local terms energy: -155.997630 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -237.928897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.928897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.928897 (E_RNA) where: Base-Base interactions energy: -113.761 where: short stacking energy: -81.716 Base-Backbone interact. energy: 1.137 local terms energy: -125.304888 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -831.562855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.562855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.562855 (E_RNA) where: Base-Base interactions energy: -583.703 where: short stacking energy: -250.101 Base-Backbone interact. energy: -0.964 local terms energy: -246.896278 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -68.917 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: 291 Temperature: 0.950000 Total energy: -790.870335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.870335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.870335 (E_RNA) where: Base-Base interactions energy: -549.365 where: short stacking energy: -233.383 Base-Backbone interact. energy: 0.773 local terms energy: -242.277554 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -787.278348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.278348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.278348 (E_RNA) where: Base-Base interactions energy: -538.699 where: short stacking energy: -237.526 Base-Backbone interact. energy: -0.883 local terms energy: -247.697195 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -73.044 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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -740.634055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.634055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.634055 (E_RNA) where: Base-Base interactions energy: -519.430 where: short stacking energy: -221.401 Base-Backbone interact. energy: -1.141 local terms energy: -220.063456 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -62.520 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -685.590717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.590717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.590717 (E_RNA) where: Base-Base interactions energy: -463.783 where: short stacking energy: -210.273 Base-Backbone interact. energy: -1.473 local terms energy: -220.334606 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -574.393408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.393408 (E_RNA) where: Base-Base interactions energy: -386.211 where: short stacking energy: -167.309 Base-Backbone interact. energy: 0.303 local terms energy: -188.485079 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -43.749 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -480.509549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.509549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509549 (E_RNA) where: Base-Base interactions energy: -303.296 where: short stacking energy: -143.019 Base-Backbone interact. energy: 1.207 local terms energy: -178.420594 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -529.343146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.343146 (E_RNA) where: Base-Base interactions energy: -359.714 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.669 local terms energy: -168.960819 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -34.748 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: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -445.122319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.122319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.122319 (E_RNA) where: Base-Base interactions energy: -285.036 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.305 local terms energy: -159.781094 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -254.116527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.116527 (E_RNA) where: Base-Base interactions energy: -139.582 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.700 local terms energy: -113.834323 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -4.586 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -826.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.923383 (E_RNA) where: Base-Base interactions energy: -566.056 where: short stacking energy: -244.655 Base-Backbone interact. energy: -1.977 local terms energy: -258.890120 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -71.425 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: 292 Temperature: 0.950000 Total energy: -795.472179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.472179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.472179 (E_RNA) where: Base-Base interactions energy: -563.105 where: short stacking energy: -236.291 Base-Backbone interact. energy: -0.392 local terms energy: -231.974643 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -63.732 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: 292 Temperature: 1.000000 Total energy: -786.414528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.414528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.414528 (E_RNA) where: Base-Base interactions energy: -565.986 where: short stacking energy: -249.054 Base-Backbone interact. energy: 0.232 local terms energy: -220.660732 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -745.592980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.592980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.592980 (E_RNA) where: Base-Base interactions energy: -523.088 where: short stacking energy: -213.234 Base-Backbone interact. energy: -0.299 local terms energy: -222.205460 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -692.915786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.915786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.915786 (E_RNA) where: Base-Base interactions energy: -483.088 where: short stacking energy: -222.161 Base-Backbone interact. energy: -1.074 local terms energy: -208.753467 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -60.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -588.252932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.252932 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.004 local terms energy: -205.694327 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -588.544699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544699 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.732 local terms energy: -184.141871 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -441.203917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.203917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.203917 (E_RNA) where: Base-Base interactions energy: -281.360 where: short stacking energy: -131.131 Base-Backbone interact. energy: 1.383 local terms energy: -161.226578 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -26.536 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -428.059045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.059045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.059045 (E_RNA) where: Base-Base interactions energy: -271.646 where: short stacking energy: -134.841 Base-Backbone interact. energy: -0.623 local terms energy: -155.790561 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -208.854894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.854894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.854894 (E_RNA) where: Base-Base interactions energy: -76.718 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.371 local terms energy: -131.765105 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: 0.007 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -840.921617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.921617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.921617 (E_RNA) where: Base-Base interactions energy: -585.753 where: short stacking energy: -249.920 Base-Backbone interact. energy: -0.290 local terms energy: -254.878654 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -74.144 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -774.322496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.322496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.322496 (E_RNA) where: Base-Base interactions energy: -538.965 where: short stacking energy: -238.091 Base-Backbone interact. energy: -1.708 local terms energy: -233.649334 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -68.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -758.602484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.602484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.602484 (E_RNA) where: Base-Base interactions energy: -546.064 where: short stacking energy: -219.103 Base-Backbone interact. energy: 0.279 local terms energy: -212.817611 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -59.397 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -749.801767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.801767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.801767 (E_RNA) where: Base-Base interactions energy: -516.130 where: short stacking energy: -219.725 Base-Backbone interact. energy: -0.381 local terms energy: -233.290889 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -61.509 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -654.264326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.264326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.264326 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -197.264 Base-Backbone interact. energy: -1.527 local terms energy: -209.692896 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -597.554845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554845 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -187.084 Base-Backbone interact. energy: -0.153 local terms energy: -182.452824 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -582.579930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.579930 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -178.173 Base-Backbone interact. energy: -0.926 local terms energy: -205.398492 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -47.061 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: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -448.879233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.879233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.879233 (E_RNA) where: Base-Base interactions energy: -293.455 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.331 local terms energy: -155.092947 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -411.092932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.092932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.092932 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -123.086 Base-Backbone interact. energy: 2.162 local terms energy: -147.962052 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -195.160160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.160160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.160160 (E_RNA) where: Base-Base interactions energy: -89.144 where: short stacking energy: -69.423 Base-Backbone interact. energy: 1.156 local terms energy: -107.171898 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: 9.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -829.668118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.668118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.668118 (E_RNA) where: Base-Base interactions energy: -579.417 where: short stacking energy: -245.019 Base-Backbone interact. energy: -0.776 local terms energy: -249.475061 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -800.484664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.484664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.484664 (E_RNA) where: Base-Base interactions energy: -554.729 where: short stacking energy: -246.499 Base-Backbone interact. energy: -0.642 local terms energy: -245.114025 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -74.338 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: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -758.855551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.855551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.855551 (E_RNA) where: Base-Base interactions energy: -523.308 where: short stacking energy: -228.193 Base-Backbone interact. energy: -0.918 local terms energy: -234.628994 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -69.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -730.468706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.468706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.468706 (E_RNA) where: Base-Base interactions energy: -524.211 where: short stacking energy: -219.226 Base-Backbone interact. energy: -0.719 local terms energy: -205.538573 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -640.431613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.431613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.431613 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -192.083 Base-Backbone interact. energy: -1.227 local terms energy: -204.211906 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -49.188 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -649.738957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.738957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.738957 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -195.349 Base-Backbone interact. energy: -1.245 local terms energy: -211.951295 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -552.487409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.487409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.487409 (E_RNA) where: Base-Base interactions energy: -353.983 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.444 local terms energy: -198.059847 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -451.353134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.353134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.353134 (E_RNA) where: Base-Base interactions energy: -289.656 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.286 local terms energy: -161.411423 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -387.580264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.580264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.580264 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -108.202 Base-Backbone interact. energy: -1.242 local terms energy: -142.313770 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -208.905677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.905677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.905677 (E_RNA) where: Base-Base interactions energy: -74.663 where: short stacking energy: -58.816 Base-Backbone interact. energy: -1.681 local terms energy: -132.562060 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -841.312341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.312341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.312341 (E_RNA) where: Base-Base interactions energy: -590.394 where: short stacking energy: -252.081 Base-Backbone interact. energy: -1.404 local terms energy: -249.513901 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -70.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -802.499529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.499529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.499529 (E_RNA) where: Base-Base interactions energy: -552.999 where: short stacking energy: -245.354 Base-Backbone interact. energy: -1.034 local terms energy: -248.466070 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -759.765476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.765476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.765476 (E_RNA) where: Base-Base interactions energy: -530.162 where: short stacking energy: -224.912 Base-Backbone interact. energy: 0.046 local terms energy: -229.648774 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -736.967207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.967207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.967207 (E_RNA) where: Base-Base interactions energy: -516.594 where: short stacking energy: -230.407 Base-Backbone interact. energy: -1.204 local terms energy: -219.169130 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -22.627 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -654.896466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.896466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.896466 (E_RNA) where: Base-Base interactions energy: -448.935 where: short stacking energy: -196.023 Base-Backbone interact. energy: -1.873 local terms energy: -204.088182 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -32.149 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -659.713706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.713706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.713706 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -208.373 Base-Backbone interact. energy: 1.330 local terms energy: -223.883514 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -553.965221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.965221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.965221 (E_RNA) where: Base-Base interactions energy: -369.546 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.764 local terms energy: -183.655200 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -564.500410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.500410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500410 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -169.492 Base-Backbone interact. energy: 0.534 local terms energy: -174.103115 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -417.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.303559 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -136.991 Base-Backbone interact. energy: -1.142 local terms energy: -153.022123 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -205.788121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.788121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.788121 (E_RNA) where: Base-Base interactions energy: -63.975 where: short stacking energy: -61.733 Base-Backbone interact. energy: -1.244 local terms energy: -140.569610 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -844.771024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.771024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.771024 (E_RNA) where: Base-Base interactions energy: -595.013 where: short stacking energy: -253.959 Base-Backbone interact. energy: -1.097 local terms energy: -248.661595 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -35.580 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -795.673480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.673480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.673480 (E_RNA) where: Base-Base interactions energy: -554.685 where: short stacking energy: -237.535 Base-Backbone interact. energy: -0.817 local terms energy: -240.171825 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -72.241 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -771.532957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.532957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.532957 (E_RNA) where: Base-Base interactions energy: -547.580 where: short stacking energy: -216.496 Base-Backbone interact. energy: 0.989 local terms energy: -224.941669 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -64.348 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -750.128473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.128473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.128473 (E_RNA) where: Base-Base interactions energy: -505.876 where: short stacking energy: -221.134 Base-Backbone interact. energy: 0.511 local terms energy: -244.763331 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -72.375 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: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -639.792169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.792169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.792169 (E_RNA) where: Base-Base interactions energy: -443.540 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.810 local terms energy: -195.441986 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -43.063 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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -662.209915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.209915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.209915 (E_RNA) where: Base-Base interactions energy: -449.573 where: short stacking energy: -210.183 Base-Backbone interact. energy: -0.376 local terms energy: -212.261353 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -568.602261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602261 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.451 local terms energy: -175.380428 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -538.460309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.460309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.460309 (E_RNA) where: Base-Base interactions energy: -373.811 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.879 local terms energy: -163.771164 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -434.623827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.623827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.623827 (E_RNA) where: Base-Base interactions energy: -284.791 where: short stacking energy: -132.645 Base-Backbone interact. energy: 0.573 local terms energy: -150.406048 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -205.292448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.292448 (E_RNA) where: Base-Base interactions energy: -96.361 where: short stacking energy: -77.307 Base-Backbone interact. energy: 1.932 local terms energy: -110.863491 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -838.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.312692 (E_RNA) where: Base-Base interactions energy: -597.980 where: short stacking energy: -251.410 Base-Backbone interact. energy: -0.635 local terms energy: -239.697736 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -70.193 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -805.052289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.052289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.052289 (E_RNA) where: Base-Base interactions energy: -554.338 where: short stacking energy: -242.335 Base-Backbone interact. energy: -0.895 local terms energy: -249.819905 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -27.962 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -757.886550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.886550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.886550 (E_RNA) where: Base-Base interactions energy: -526.496 where: short stacking energy: -236.305 Base-Backbone interact. energy: -0.024 local terms energy: -231.366216 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -742.897240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.897240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.897240 (E_RNA) where: Base-Base interactions energy: -516.989 where: short stacking energy: -216.962 Base-Backbone interact. energy: -0.218 local terms energy: -225.690034 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -632.762522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.762522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.762522 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -180.392 Base-Backbone interact. energy: 1.211 local terms energy: -198.797330 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -40.334 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -651.072702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.072702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.072702 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -200.951 Base-Backbone interact. energy: -0.484 local terms energy: -201.101124 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -52.144 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -569.548146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548146 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -169.259 Base-Backbone interact. energy: 6.319 local terms energy: -166.567761 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -508.013732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.013732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013732 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -151.588 Base-Backbone interact. energy: 0.379 local terms energy: -161.255974 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.465 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: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -433.720206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.720206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.720206 (E_RNA) where: Base-Base interactions energy: -271.545 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.421 local terms energy: -161.754690 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -26.988 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: 297 Temperature: 1.350000 Total energy: -197.698995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.698995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.698995 (E_RNA) where: Base-Base interactions energy: -75.061 where: short stacking energy: -72.985 Base-Backbone interact. energy: -0.259 local terms energy: -122.379124 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -841.365711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.365711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.365711 (E_RNA) where: Base-Base interactions energy: -598.752 where: short stacking energy: -249.515 Base-Backbone interact. energy: -0.392 local terms energy: -242.221365 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -74.646 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -793.303830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.303830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.303830 (E_RNA) where: Base-Base interactions energy: -542.226 where: short stacking energy: -240.051 Base-Backbone interact. energy: -2.825 local terms energy: -248.253246 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -71.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -770.531733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.531733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.531733 (E_RNA) where: Base-Base interactions energy: -523.935 where: short stacking energy: -229.349 Base-Backbone interact. energy: -0.283 local terms energy: -246.313122 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -740.111450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.111450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.111450 (E_RNA) where: Base-Base interactions energy: -513.536 where: short stacking energy: -222.193 Base-Backbone interact. energy: -0.314 local terms energy: -226.261248 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -63.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -649.917606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.917606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.917606 (E_RNA) where: Base-Base interactions energy: -448.247 where: short stacking energy: -201.777 Base-Backbone interact. energy: 1.559 local terms energy: -203.230002 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -574.231109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231109 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.319 local terms energy: -201.166780 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -605.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384038 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.542 local terms energy: -202.746497 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -513.095755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.095755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.095755 (E_RNA) where: Base-Base interactions energy: -352.508 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.797 local terms energy: -159.791113 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -413.393659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.393659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.393659 (E_RNA) where: Base-Base interactions energy: -267.420 where: short stacking energy: -122.508 Base-Backbone interact. energy: 0.718 local terms energy: -146.691462 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -23.889 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -193.993177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.993177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.993177 (E_RNA) where: Base-Base interactions energy: -64.118 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.203 local terms energy: -129.672257 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -847.219429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.219429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.219429 (E_RNA) where: Base-Base interactions energy: -588.923 where: short stacking energy: -235.483 Base-Backbone interact. energy: -0.329 local terms energy: -257.968014 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -794.499049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.499049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.499049 (E_RNA) where: Base-Base interactions energy: -548.991 where: short stacking energy: -246.698 Base-Backbone interact. energy: -1.016 local terms energy: -244.492184 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -37.086 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -745.316781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.316781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.316781 (E_RNA) where: Base-Base interactions energy: -510.693 where: short stacking energy: -212.652 Base-Backbone interact. energy: -1.099 local terms energy: -233.524594 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -744.610288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.610288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.610288 (E_RNA) where: Base-Base interactions energy: -517.172 where: short stacking energy: -217.844 Base-Backbone interact. energy: -1.129 local terms energy: -226.309199 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -673.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.160213 (E_RNA) where: Base-Base interactions energy: -454.145 where: short stacking energy: -202.020 Base-Backbone interact. energy: -0.073 local terms energy: -218.941915 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.690 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: 299 Temperature: 1.150000 Total energy: -617.531831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.531831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.531831 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -186.554 Base-Backbone interact. energy: -0.011 local terms energy: -202.387443 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -588.230082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230082 (E_RNA) where: Base-Base interactions energy: -391.688 where: short stacking energy: -176.132 Base-Backbone interact. energy: -0.554 local terms energy: -195.988237 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -453.921448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.921448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.921448 (E_RNA) where: Base-Base interactions energy: -293.958 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.313 local terms energy: -159.650841 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -450.410090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.410090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.410090 (E_RNA) where: Base-Base interactions energy: -298.844 where: short stacking energy: -142.485 Base-Backbone interact. energy: 0.023 local terms energy: -151.588160 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -15.844 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -199.545779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.545779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.545779 (E_RNA) where: Base-Base interactions energy: -78.758 where: short stacking energy: -72.680 Base-Backbone interact. energy: 2.070 local terms energy: -122.858098 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: 3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -845.574376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.574376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.574376 (E_RNA) where: Base-Base interactions energy: -577.003 where: short stacking energy: -260.642 Base-Backbone interact. energy: -0.671 local terms energy: -267.900643 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -79.576 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -801.191283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.191283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.191283 (E_RNA) where: Base-Base interactions energy: -560.829 where: short stacking energy: -241.508 Base-Backbone interact. energy: 1.870 local terms energy: -242.231899 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -767.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.552143 (E_RNA) where: Base-Base interactions energy: -546.558 where: short stacking energy: -228.118 Base-Backbone interact. energy: -2.155 local terms energy: -218.838987 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -62.697 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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -750.878117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.878117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.878117 (E_RNA) where: Base-Base interactions energy: -528.638 where: short stacking energy: -224.613 Base-Backbone interact. energy: -0.752 local terms energy: -221.487508 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -67.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -681.540394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.540394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.540394 (E_RNA) where: Base-Base interactions energy: -463.505 where: short stacking energy: -212.669 Base-Backbone interact. energy: -0.801 local terms energy: -217.234762 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -64.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -627.478742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.478742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.478742 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -189.475 Base-Backbone interact. energy: -0.929 local terms energy: -192.360479 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -582.081339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.081339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.081339 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.588 local terms energy: -193.058641 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -42.632 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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -462.827502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.827502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.827502 (E_RNA) where: Base-Base interactions energy: -284.852 where: short stacking energy: -118.348 Base-Backbone interact. energy: -0.466 local terms energy: -177.509848 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -397.025098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.025098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.025098 (E_RNA) where: Base-Base interactions energy: -240.953 where: short stacking energy: -110.999 Base-Backbone interact. energy: -1.007 local terms energy: -155.065193 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -209.984684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.984684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.984684 (E_RNA) where: Base-Base interactions energy: -83.444 where: short stacking energy: -66.905 Base-Backbone interact. energy: -0.744 local terms energy: -125.796784 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: 4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -828.525619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.525619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.525619 (E_RNA) where: Base-Base interactions energy: -571.542 where: short stacking energy: -245.700 Base-Backbone interact. energy: -0.828 local terms energy: -256.155783 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -804.065618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.065618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.065618 (E_RNA) where: Base-Base interactions energy: -557.866 where: short stacking energy: -253.456 Base-Backbone interact. energy: -0.641 local terms energy: -245.559086 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -79.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -771.593745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.593745 (E_RNA) where: Base-Base interactions energy: -555.643 where: short stacking energy: -229.150 Base-Backbone interact. energy: -1.062 local terms energy: -214.888852 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -63.048 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -760.360376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.360376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.360376 (E_RNA) where: Base-Base interactions energy: -530.086 where: short stacking energy: -232.731 Base-Backbone interact. energy: -0.105 local terms energy: -230.169492 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -73.995 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -685.847443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.847443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.847443 (E_RNA) where: Base-Base interactions energy: -460.698 where: short stacking energy: -205.256 Base-Backbone interact. energy: -1.276 local terms energy: -223.873606 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -66.327 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -609.382077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.382077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382077 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -192.484 Base-Backbone interact. energy: 1.032 local terms energy: -185.170021 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -567.746523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.746523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746523 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -162.788 Base-Backbone interact. energy: 0.389 local terms energy: -187.066401 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -31.730 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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -478.626810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.626810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.626810 (E_RNA) where: Base-Base interactions energy: -302.401 where: short stacking energy: -155.654 Base-Backbone interact. energy: -2.174 local terms energy: -174.051792 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -31.822 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -402.786095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.786095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.786095 (E_RNA) where: Base-Base interactions energy: -245.690 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.989 local terms energy: -156.107100 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -19.047 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -209.311852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.311852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.311852 (E_RNA) where: Base-Base interactions energy: -89.760 where: short stacking energy: -63.639 Base-Backbone interact. energy: 1.276 local terms energy: -120.827511 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: 4.682 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -832.436197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.436197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.436197 (E_RNA) where: Base-Base interactions energy: -575.323 where: short stacking energy: -246.328 Base-Backbone interact. energy: -0.223 local terms energy: -256.890356 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -803.706827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.706827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.706827 (E_RNA) where: Base-Base interactions energy: -558.818 where: short stacking energy: -245.131 Base-Backbone interact. energy: -0.341 local terms energy: -244.548707 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -757.954038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.954038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.954038 (E_RNA) where: Base-Base interactions energy: -525.726 where: short stacking energy: -229.969 Base-Backbone interact. energy: -0.850 local terms energy: -231.377673 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -66.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -753.621355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.621355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.621355 (E_RNA) where: Base-Base interactions energy: -521.959 where: short stacking energy: -219.684 Base-Backbone interact. energy: -1.887 local terms energy: -229.775541 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -61.041 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: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -685.110684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.110684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.110684 (E_RNA) where: Base-Base interactions energy: -457.562 where: short stacking energy: -196.183 Base-Backbone interact. energy: -0.382 local terms energy: -227.166274 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -614.775689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.775689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.775689 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -186.669 Base-Backbone interact. energy: 0.022 local terms energy: -201.472691 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -42.252 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: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -570.856883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856883 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -182.098 Base-Backbone interact. energy: -0.464 local terms energy: -178.562952 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -449.156407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.156407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.156407 (E_RNA) where: Base-Base interactions energy: -291.116 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.685 local terms energy: -157.355143 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -31.107 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -384.765555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.765555 (E_RNA) where: Base-Base interactions energy: -235.743 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.931 local terms energy: -148.091141 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -13.841 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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -208.212488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.212488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.212488 (E_RNA) where: Base-Base interactions energy: -69.131 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.826 local terms energy: -138.255805 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -848.793210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.793210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.793210 (E_RNA) where: Base-Base interactions energy: -584.129 where: short stacking energy: -259.652 Base-Backbone interact. energy: -1.278 local terms energy: -263.386438 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -794.703415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.703415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.703415 (E_RNA) where: Base-Base interactions energy: -548.479 where: short stacking energy: -251.713 Base-Backbone interact. energy: 2.877 local terms energy: -249.101021 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -761.240746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.240746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.240746 (E_RNA) where: Base-Base interactions energy: -522.163 where: short stacking energy: -232.918 Base-Backbone interact. energy: -1.338 local terms energy: -237.739785 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -749.960118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.960118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.960118 (E_RNA) where: Base-Base interactions energy: -530.798 where: short stacking energy: -221.790 Base-Backbone interact. energy: 0.816 local terms energy: -219.977911 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -61.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -675.364297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.364297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.364297 (E_RNA) where: Base-Base interactions energy: -458.169 where: short stacking energy: -204.829 Base-Backbone interact. energy: -0.154 local terms energy: -217.041901 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -608.165329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165329 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -196.010 Base-Backbone interact. energy: -0.971 local terms energy: -203.900205 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -603.301186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301186 (E_RNA) where: Base-Base interactions energy: -405.208 where: short stacking energy: -180.658 Base-Backbone interact. energy: -0.289 local terms energy: -197.803878 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -458.575880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.575880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575880 (E_RNA) where: Base-Base interactions energy: -298.421 where: short stacking energy: -140.121 Base-Backbone interact. energy: -1.290 local terms energy: -158.865323 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -367.463074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.463074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.463074 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -112.267 Base-Backbone interact. energy: 2.054 local terms energy: -138.708515 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -229.633188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.633188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.633188 (E_RNA) where: Base-Base interactions energy: -104.602 where: short stacking energy: -79.217 Base-Backbone interact. energy: -0.839 local terms energy: -124.192089 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -826.450779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.450779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.450779 (E_RNA) where: Base-Base interactions energy: -589.179 where: short stacking energy: -260.605 Base-Backbone interact. energy: -0.257 local terms energy: -237.014526 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -788.534074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.534074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.534074 (E_RNA) where: Base-Base interactions energy: -541.626 where: short stacking energy: -243.402 Base-Backbone interact. energy: -0.452 local terms energy: -246.456230 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -767.401463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.401463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.401463 (E_RNA) where: Base-Base interactions energy: -518.603 where: short stacking energy: -228.807 Base-Backbone interact. energy: -0.923 local terms energy: -247.875499 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -741.294252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.294252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.294252 (E_RNA) where: Base-Base interactions energy: -523.410 where: short stacking energy: -229.031 Base-Backbone interact. energy: -0.680 local terms energy: -217.204415 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -676.692092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.692092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.692092 (E_RNA) where: Base-Base interactions energy: -449.148 where: short stacking energy: -206.303 Base-Backbone interact. energy: -0.201 local terms energy: -227.342587 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -63.030 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: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -597.005805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005805 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -182.691 Base-Backbone interact. energy: 1.233 local terms energy: -194.285124 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -486.304192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.304192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304192 (E_RNA) where: Base-Base interactions energy: -328.168 where: short stacking energy: -151.585 Base-Backbone interact. energy: 0.583 local terms energy: -158.719194 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -539.834546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.834546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834546 (E_RNA) where: Base-Base interactions energy: -372.406 where: short stacking energy: -145.690 Base-Backbone interact. energy: 0.257 local terms energy: -167.685145 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -400.049333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.049333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.049333 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.368 local terms energy: -144.253739 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -220.435752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.435752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.435752 (E_RNA) where: Base-Base interactions energy: -96.864 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.320 local terms energy: -123.251262 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: 3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -836.707052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.707052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.707052 (E_RNA) where: Base-Base interactions energy: -593.924 where: short stacking energy: -254.432 Base-Backbone interact. energy: -1.433 local terms energy: -241.349963 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -73.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -806.977655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.977655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.977655 (E_RNA) where: Base-Base interactions energy: -561.240 where: short stacking energy: -242.288 Base-Backbone interact. energy: -0.620 local terms energy: -245.117069 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -742.919528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.919528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.919528 (E_RNA) where: Base-Base interactions energy: -510.145 where: short stacking energy: -230.766 Base-Backbone interact. energy: -1.850 local terms energy: -230.924854 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -739.316236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.316236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.316236 (E_RNA) where: Base-Base interactions energy: -500.597 where: short stacking energy: -222.391 Base-Backbone interact. energy: -0.209 local terms energy: -238.510522 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -697.390222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.390222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.390222 (E_RNA) where: Base-Base interactions energy: -480.109 where: short stacking energy: -224.546 Base-Backbone interact. energy: -0.253 local terms energy: -217.028099 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -598.260331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260331 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -178.164 Base-Backbone interact. energy: -1.167 local terms energy: -201.554413 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -486.890469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.890469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.890469 (E_RNA) where: Base-Base interactions energy: -311.264 where: short stacking energy: -167.136 Base-Backbone interact. energy: 2.753 local terms energy: -178.378688 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -529.864285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.864285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864285 (E_RNA) where: Base-Base interactions energy: -354.748 where: short stacking energy: -161.908 Base-Backbone interact. energy: 0.384 local terms energy: -175.500701 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -414.338309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.338309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.338309 (E_RNA) where: Base-Base interactions energy: -270.981 where: short stacking energy: -126.395 Base-Backbone interact. energy: 2.321 local terms energy: -145.678457 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -22.588 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -209.681966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.681966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.681966 (E_RNA) where: Base-Base interactions energy: -86.295 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.344 local terms energy: -123.043893 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -834.048276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.048276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.048276 (E_RNA) where: Base-Base interactions energy: -602.321 where: short stacking energy: -260.395 Base-Backbone interact. energy: -1.489 local terms energy: -230.238276 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -71.586 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -805.127341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.127341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.127341 (E_RNA) where: Base-Base interactions energy: -557.274 where: short stacking energy: -254.206 Base-Backbone interact. energy: 1.162 local terms energy: -249.014475 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -76.355 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -746.286701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.286701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.286701 (E_RNA) where: Base-Base interactions energy: -510.896 where: short stacking energy: -226.236 Base-Backbone interact. energy: -0.685 local terms energy: -234.705849 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -66.991 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -728.697374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.697374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.697374 (E_RNA) where: Base-Base interactions energy: -494.769 where: short stacking energy: -222.913 Base-Backbone interact. energy: -0.476 local terms energy: -233.451874 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -694.690260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.690260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.690260 (E_RNA) where: Base-Base interactions energy: -465.870 where: short stacking energy: -225.637 Base-Backbone interact. energy: -0.309 local terms energy: -228.511452 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -67.094 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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -578.278697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.278697 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.381 local terms energy: -187.263722 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -570.343574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343574 (E_RNA) where: Base-Base interactions energy: -385.382 where: short stacking energy: -161.958 Base-Backbone interact. energy: -1.414 local terms energy: -183.547737 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -475.135846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.135846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.135846 (E_RNA) where: Base-Base interactions energy: -309.489 where: short stacking energy: -136.478 Base-Backbone interact. energy: 0.893 local terms energy: -166.539339 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -22.821 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -402.587882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.587882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.587882 (E_RNA) where: Base-Base interactions energy: -242.794 where: short stacking energy: -120.257 Base-Backbone interact. energy: 2.559 local terms energy: -162.352717 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -211.618945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.618945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.618945 (E_RNA) where: Base-Base interactions energy: -75.346 where: short stacking energy: -72.752 Base-Backbone interact. energy: 0.870 local terms energy: -137.142552 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -3.146 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -839.376636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.376636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.376636 (E_RNA) where: Base-Base interactions energy: -584.102 where: short stacking energy: -254.575 Base-Backbone interact. energy: -0.456 local terms energy: -254.818233 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -75.976 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -798.953241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.953241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.953241 (E_RNA) where: Base-Base interactions energy: -543.696 where: short stacking energy: -240.271 Base-Backbone interact. energy: -0.635 local terms energy: -254.622283 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -72.648 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -736.239816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.239816 (E_RNA) where: Base-Base interactions energy: -499.268 where: short stacking energy: -228.415 Base-Backbone interact. energy: -1.188 local terms energy: -235.783877 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -713.350352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.350352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.350352 (E_RNA) where: Base-Base interactions energy: -466.947 where: short stacking energy: -219.457 Base-Backbone interact. energy: -1.204 local terms energy: -245.200030 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -72.086 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -702.482175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.482175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.482175 (E_RNA) where: Base-Base interactions energy: -486.748 where: short stacking energy: -203.260 Base-Backbone interact. energy: -0.543 local terms energy: -215.191200 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -595.762484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.762484 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -173.297 Base-Backbone interact. energy: 0.426 local terms energy: -180.413432 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -563.813680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.813680 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -168.385 Base-Backbone interact. energy: 0.054 local terms energy: -180.741221 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -448.304364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.304364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.304364 (E_RNA) where: Base-Base interactions energy: -291.094 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.907 local terms energy: -156.303995 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -22.743 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -432.768074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.768074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.768074 (E_RNA) where: Base-Base interactions energy: -270.127 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.041 local terms energy: -162.600655 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -207.551668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.551668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.551668 (E_RNA) where: Base-Base interactions energy: -63.212 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.184 local terms energy: -144.155139 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -830.563607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.563607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.563607 (E_RNA) where: Base-Base interactions energy: -592.329 where: short stacking energy: -254.297 Base-Backbone interact. energy: 0.782 local terms energy: -239.017349 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -31.945 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -811.142692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.142692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.142692 (E_RNA) where: Base-Base interactions energy: -563.102 where: short stacking energy: -250.924 Base-Backbone interact. energy: -1.143 local terms energy: -246.897461 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -75.259 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: 308 Temperature: 1.000000 Total energy: -740.646495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.646495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.646495 (E_RNA) where: Base-Base interactions energy: -513.347 where: short stacking energy: -226.603 Base-Backbone interact. energy: -0.328 local terms energy: -226.971035 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -64.262 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -739.975443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.975443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.975443 (E_RNA) where: Base-Base interactions energy: -515.410 where: short stacking energy: -221.909 Base-Backbone interact. energy: -0.308 local terms energy: -224.256895 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -677.774126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.774126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.774126 (E_RNA) where: Base-Base interactions energy: -475.672 where: short stacking energy: -199.102 Base-Backbone interact. energy: -2.271 local terms energy: -199.831240 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -603.976573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976573 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -173.408 Base-Backbone interact. energy: -2.016 local terms energy: -178.050085 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -551.778093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.778093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778093 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -160.191 Base-Backbone interact. energy: -1.596 local terms energy: -181.267372 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -404.065182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.065182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.065182 (E_RNA) where: Base-Base interactions energy: -265.436 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.957 local terms energy: -137.671657 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -428.152144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.152144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.152144 (E_RNA) where: Base-Base interactions energy: -280.269 where: short stacking energy: -124.100 Base-Backbone interact. energy: -1.149 local terms energy: -146.733965 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -210.433622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.433622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.433622 (E_RNA) where: Base-Base interactions energy: -85.776 where: short stacking energy: -63.755 Base-Backbone interact. energy: 0.285 local terms energy: -124.942406 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: 6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -839.636551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.636551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.636551 (E_RNA) where: Base-Base interactions energy: -585.198 where: short stacking energy: -247.241 Base-Backbone interact. energy: 5.092 local terms energy: -259.530990 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -73.947 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -804.719022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.719022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.719022 (E_RNA) where: Base-Base interactions energy: -553.547 where: short stacking energy: -249.303 Base-Backbone interact. energy: -0.506 local terms energy: -250.665991 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -734.563084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.563084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.563084 (E_RNA) where: Base-Base interactions energy: -513.354 where: short stacking energy: -227.562 Base-Backbone interact. energy: 1.241 local terms energy: -222.450462 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -63.894 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: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -720.285961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.285961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.285961 (E_RNA) where: Base-Base interactions energy: -491.390 where: short stacking energy: -213.436 Base-Backbone interact. energy: -0.815 local terms energy: -228.080378 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -723.657338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.657338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.657338 (E_RNA) where: Base-Base interactions energy: -501.429 where: short stacking energy: -215.874 Base-Backbone interact. energy: -0.087 local terms energy: -222.141015 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -576.075538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075538 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -176.275 Base-Backbone interact. energy: -0.927 local terms energy: -186.478380 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -599.906489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.906489 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -171.248 Base-Backbone interact. energy: 2.806 local terms energy: -172.786095 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -16.784 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -453.056434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.056434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.056434 (E_RNA) where: Base-Base interactions energy: -302.968 where: short stacking energy: -133.261 Base-Backbone interact. energy: 8.597 local terms energy: -158.685078 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -412.131517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.131517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.131517 (E_RNA) where: Base-Base interactions energy: -255.380 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.966 local terms energy: -155.785563 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -219.494079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.494079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.494079 (E_RNA) where: Base-Base interactions energy: -82.966 where: short stacking energy: -64.493 Base-Backbone interact. energy: -0.743 local terms energy: -135.785112 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -836.130051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.130051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.130051 (E_RNA) where: Base-Base interactions energy: -583.910 where: short stacking energy: -255.962 Base-Backbone interact. energy: 0.542 local terms energy: -252.761363 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -76.720 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -806.995556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.995556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.995556 (E_RNA) where: Base-Base interactions energy: -564.802 where: short stacking energy: -252.333 Base-Backbone interact. energy: -1.110 local terms energy: -241.083149 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -79.563 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -740.562825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.562825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.562825 (E_RNA) where: Base-Base interactions energy: -522.097 where: short stacking energy: -233.107 Base-Backbone interact. energy: -0.533 local terms energy: -217.933456 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -63.173 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -720.194572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.194572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.194572 (E_RNA) where: Base-Base interactions energy: -473.806 where: short stacking energy: -225.112 Base-Backbone interact. energy: -2.215 local terms energy: -244.173284 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -63.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -696.889632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.889632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.889632 (E_RNA) where: Base-Base interactions energy: -482.492 where: short stacking energy: -214.059 Base-Backbone interact. energy: -0.079 local terms energy: -214.318376 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -546.482926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.482926 (E_RNA) where: Base-Base interactions energy: -360.548 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.211 local terms energy: -185.724219 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -550.023032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023032 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.408 local terms energy: -180.698564 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -456.130047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.130047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.130047 (E_RNA) where: Base-Base interactions energy: -288.291 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.221 local terms energy: -167.618174 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -389.630972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.630972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.630972 (E_RNA) where: Base-Base interactions energy: -246.611 where: short stacking energy: -102.539 Base-Backbone interact. energy: -1.505 local terms energy: -141.514242 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -201.245772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.245772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.245772 (E_RNA) where: Base-Base interactions energy: -83.241 where: short stacking energy: -61.925 Base-Backbone interact. energy: -1.271 local terms energy: -116.734121 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: 6.528 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -825.448131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.448131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.448131 (E_RNA) where: Base-Base interactions energy: -574.548 where: short stacking energy: -246.169 Base-Backbone interact. energy: 0.149 local terms energy: -251.048387 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -70.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -795.082029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.082029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.082029 (E_RNA) where: Base-Base interactions energy: -541.680 where: short stacking energy: -249.695 Base-Backbone interact. energy: -0.821 local terms energy: -252.581513 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -74.940 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -749.435923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.435923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.435923 (E_RNA) where: Base-Base interactions energy: -510.293 where: short stacking energy: -226.992 Base-Backbone interact. energy: -0.201 local terms energy: -238.942282 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -733.188711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.188711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.188711 (E_RNA) where: Base-Base interactions energy: -510.656 where: short stacking energy: -212.374 Base-Backbone interact. energy: -0.333 local terms energy: -222.200354 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -675.374273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.374273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.374273 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -200.698 Base-Backbone interact. energy: -0.419 local terms energy: -235.655792 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -58.957 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -584.867156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.867156 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -187.041 Base-Backbone interact. energy: 0.034 local terms energy: -201.927681 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -564.876223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876223 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -174.367 Base-Backbone interact. energy: -1.163 local terms energy: -174.806182 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -25.595 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -460.375479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.375479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.375479 (E_RNA) where: Base-Base interactions energy: -285.465 where: short stacking energy: -138.291 Base-Backbone interact. energy: 0.967 local terms energy: -175.877246 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -374.400732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400732 (E_RNA) where: Base-Base interactions energy: -236.607 where: short stacking energy: -101.028 Base-Backbone interact. energy: -1.113 local terms energy: -136.681110 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -207.025142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.025142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.025142 (E_RNA) where: Base-Base interactions energy: -79.902 where: short stacking energy: -67.163 Base-Backbone interact. energy: 1.836 local terms energy: -128.958966 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -818.668655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.668655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.668655 (E_RNA) where: Base-Base interactions energy: -576.048 where: short stacking energy: -255.963 Base-Backbone interact. energy: -0.940 local terms energy: -241.680501 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -75.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -813.255443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.255443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.255443 (E_RNA) where: Base-Base interactions energy: -563.447 where: short stacking energy: -243.355 Base-Backbone interact. energy: 2.730 local terms energy: -252.539208 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -74.082 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -741.535946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.535946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.535946 (E_RNA) where: Base-Base interactions energy: -509.013 where: short stacking energy: -217.035 Base-Backbone interact. energy: -0.521 local terms energy: -232.001625 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -36.830 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -753.361358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.361358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.361358 (E_RNA) where: Base-Base interactions energy: -516.029 where: short stacking energy: -242.336 Base-Backbone interact. energy: -0.482 local terms energy: -236.849935 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -70.311 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -669.849069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.849069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.849069 (E_RNA) where: Base-Base interactions energy: -456.930 where: short stacking energy: -216.693 Base-Backbone interact. energy: 0.896 local terms energy: -213.814551 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.624751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.624751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624751 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.313 local terms energy: -193.509844 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -33.237 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: 312 Temperature: 1.200000 Total energy: -560.215252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215252 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.650 local terms energy: -175.846626 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -34.306 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -441.971347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.971347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.971347 (E_RNA) where: Base-Base interactions energy: -266.575 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.398 local terms energy: -174.998586 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -20.826 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -423.458021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.458021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.458021 (E_RNA) where: Base-Base interactions energy: -279.743 where: short stacking energy: -124.561 Base-Backbone interact. energy: 0.046 local terms energy: -143.760265 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -212.810542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.810542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.810542 (E_RNA) where: Base-Base interactions energy: -87.392 where: short stacking energy: -67.386 Base-Backbone interact. energy: 3.235 local terms energy: -128.653612 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -822.028426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.028426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.028426 (E_RNA) where: Base-Base interactions energy: -575.637 where: short stacking energy: -260.001 Base-Backbone interact. energy: -0.870 local terms energy: -245.521208 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -76.553 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -805.528276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.528276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.528276 (E_RNA) where: Base-Base interactions energy: -564.897 where: short stacking energy: -242.095 Base-Backbone interact. energy: -0.341 local terms energy: -240.290784 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -768.395884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.395884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.395884 (E_RNA) where: Base-Base interactions energy: -543.128 where: short stacking energy: -234.395 Base-Backbone interact. energy: -0.340 local terms energy: -224.927899 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -61.974 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -737.263944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.263944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.263944 (E_RNA) where: Base-Base interactions energy: -510.353 where: short stacking energy: -231.408 Base-Backbone interact. energy: 0.937 local terms energy: -227.847921 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -682.436696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.436696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.436696 (E_RNA) where: Base-Base interactions energy: -467.062 where: short stacking energy: -220.418 Base-Backbone interact. energy: -0.369 local terms energy: -215.006175 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -61.613 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -558.579659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579659 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.793 local terms energy: -175.097942 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -27.932 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -557.345769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.345769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345769 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -152.781 Base-Backbone interact. energy: -1.150 local terms energy: -178.524234 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -30.671 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: 313 Temperature: 1.250000 Total energy: -417.074522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.074522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.074522 (E_RNA) where: Base-Base interactions energy: -256.265 where: short stacking energy: -124.037 Base-Backbone interact. energy: 3.764 local terms energy: -164.573779 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -16.299 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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -444.075358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.075358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.075358 (E_RNA) where: Base-Base interactions energy: -299.986 where: short stacking energy: -138.787 Base-Backbone interact. energy: -1.454 local terms energy: -142.636153 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -217.697866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.697866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.697866 (E_RNA) where: Base-Base interactions energy: -89.316 where: short stacking energy: -61.390 Base-Backbone interact. energy: -1.376 local terms energy: -127.005865 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: 5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -821.924906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.924906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.924906 (E_RNA) where: Base-Base interactions energy: -579.945 where: short stacking energy: -257.189 Base-Backbone interact. energy: -1.053 local terms energy: -240.927165 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -32.117 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -820.008629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.008629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.008629 (E_RNA) where: Base-Base interactions energy: -578.817 where: short stacking energy: -246.434 Base-Backbone interact. energy: -0.615 local terms energy: -240.577459 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -72.907 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -732.481516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.481516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.481516 (E_RNA) where: Base-Base interactions energy: -505.764 where: short stacking energy: -226.834 Base-Backbone interact. energy: -0.159 local terms energy: -226.558719 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -732.559171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.559171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.559171 (E_RNA) where: Base-Base interactions energy: -499.934 where: short stacking energy: -225.228 Base-Backbone interact. energy: -1.061 local terms energy: -231.563625 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -66.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -675.134790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.134790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.134790 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -215.268 Base-Backbone interact. energy: -0.728 local terms energy: -222.448131 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -62.201 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: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -582.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.874568 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.716 local terms energy: -193.069346 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -545.809546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.809546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.809546 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.329 local terms energy: -170.041696 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -24.378 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -427.706612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.706612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.706612 (E_RNA) where: Base-Base interactions energy: -264.512 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.446 local terms energy: -162.748487 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -28.036 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -417.146084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.146084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.146084 (E_RNA) where: Base-Base interactions energy: -286.086 where: short stacking energy: -125.703 Base-Backbone interact. energy: 0.586 local terms energy: -131.646293 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -196.356478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.356478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.356478 (E_RNA) where: Base-Base interactions energy: -66.328 where: short stacking energy: -61.636 Base-Backbone interact. energy: 0.758 local terms energy: -130.786742 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: 4.366 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -797.116905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.116905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.116905 (E_RNA) where: Base-Base interactions energy: -533.137 where: short stacking energy: -234.890 Base-Backbone interact. energy: -0.764 local terms energy: -263.216006 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -74.791 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -806.314243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.314243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.314243 (E_RNA) where: Base-Base interactions energy: -558.286 where: short stacking energy: -237.598 Base-Backbone interact. energy: 0.501 local terms energy: -248.528611 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -73.944 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -748.485429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.485429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.485429 (E_RNA) where: Base-Base interactions energy: -509.017 where: short stacking energy: -209.005 Base-Backbone interact. energy: -0.053 local terms energy: -239.415910 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -739.848031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.848031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.848031 (E_RNA) where: Base-Base interactions energy: -511.119 where: short stacking energy: -217.371 Base-Backbone interact. energy: -0.280 local terms energy: -228.448992 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -683.112621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.112621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.112621 (E_RNA) where: Base-Base interactions energy: -463.737 where: short stacking energy: -217.493 Base-Backbone interact. energy: -1.568 local terms energy: -217.807866 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -565.664654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664654 (E_RNA) where: Base-Base interactions energy: -362.201 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.749 local terms energy: -202.714896 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -566.790927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790927 (E_RNA) where: Base-Base interactions energy: -382.075 where: short stacking energy: -164.241 Base-Backbone interact. energy: 3.839 local terms energy: -188.555380 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -453.765713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.765713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.765713 (E_RNA) where: Base-Base interactions energy: -287.014 where: short stacking energy: -131.412 Base-Backbone interact. energy: -0.448 local terms energy: -166.303845 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -425.367352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.367352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.367352 (E_RNA) where: Base-Base interactions energy: -265.571 where: short stacking energy: -125.960 Base-Backbone interact. energy: 0.406 local terms energy: -160.202468 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -20.491 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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -196.495827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.495827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.495827 (E_RNA) where: Base-Base interactions energy: -82.794 where: short stacking energy: -61.880 Base-Backbone interact. energy: 0.882 local terms energy: -114.583219 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: 14.347 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -829.534663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.534663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.534663 (E_RNA) where: Base-Base interactions energy: -592.749 where: short stacking energy: -253.730 Base-Backbone interact. energy: -0.951 local terms energy: -235.834449 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -791.833247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.833247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.833247 (E_RNA) where: Base-Base interactions energy: -546.762 where: short stacking energy: -253.625 Base-Backbone interact. energy: -0.971 local terms energy: -244.099750 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -74.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -716.123907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.123907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.123907 (E_RNA) where: Base-Base interactions energy: -482.050 where: short stacking energy: -214.429 Base-Backbone interact. energy: -0.051 local terms energy: -234.023571 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -59.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -743.844408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.844408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.844408 (E_RNA) where: Base-Base interactions energy: -519.498 where: short stacking energy: -211.823 Base-Backbone interact. energy: -0.620 local terms energy: -223.726329 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -695.830835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.830835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.830835 (E_RNA) where: Base-Base interactions energy: -460.572 where: short stacking energy: -223.516 Base-Backbone interact. energy: -1.586 local terms energy: -233.672428 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -67.347 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: 316 Temperature: 1.150000 Total energy: -555.697933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.697933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.697933 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.738 local terms energy: -196.094504 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -28.762 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -584.363528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363528 (E_RNA) where: Base-Base interactions energy: -382.128 where: short stacking energy: -178.677 Base-Backbone interact. energy: -0.986 local terms energy: -201.249493 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -50.131 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -464.473252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.473252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.473252 (E_RNA) where: Base-Base interactions energy: -304.663 where: short stacking energy: -133.909 Base-Backbone interact. energy: 0.250 local terms energy: -160.060323 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -359.970650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.970650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.970650 (E_RNA) where: Base-Base interactions energy: -210.850 where: short stacking energy: -97.925 Base-Backbone interact. energy: -0.635 local terms energy: -148.486001 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -200.316112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.316112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.316112 (E_RNA) where: Base-Base interactions energy: -75.302 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.796 local terms energy: -124.217786 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: 9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -829.871785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.871785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.871785 (E_RNA) where: Base-Base interactions energy: -583.008 where: short stacking energy: -255.687 Base-Backbone interact. energy: -0.574 local terms energy: -246.289803 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -68.302 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -791.637013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.637013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.637013 (E_RNA) where: Base-Base interactions energy: -546.515 where: short stacking energy: -231.805 Base-Backbone interact. energy: 0.392 local terms energy: -245.513870 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -733.272640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.272640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.272640 (E_RNA) where: Base-Base interactions energy: -514.334 where: short stacking energy: -212.980 Base-Backbone interact. energy: -0.190 local terms energy: -218.748750 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -746.863223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.863223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.863223 (E_RNA) where: Base-Base interactions energy: -508.612 where: short stacking energy: -209.815 Base-Backbone interact. energy: -0.128 local terms energy: -238.123431 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -671.881595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.881595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.881595 (E_RNA) where: Base-Base interactions energy: -449.100 where: short stacking energy: -205.804 Base-Backbone interact. energy: 0.445 local terms energy: -223.226963 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -583.241395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.241395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241395 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -178.280 Base-Backbone interact. energy: -1.273 local terms energy: -192.282509 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -553.734532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.734532 (E_RNA) where: Base-Base interactions energy: -376.145 where: short stacking energy: -158.934 Base-Backbone interact. energy: -1.752 local terms energy: -175.837086 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -445.998077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.998077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.998077 (E_RNA) where: Base-Base interactions energy: -288.469 where: short stacking energy: -142.892 Base-Backbone interact. energy: -1.283 local terms energy: -156.245978 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -390.585051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.585051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.585051 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.591 local terms energy: -155.664012 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.953 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: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -206.795699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.795699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.795699 (E_RNA) where: Base-Base interactions energy: -87.430 where: short stacking energy: -80.011 Base-Backbone interact. energy: -1.122 local terms energy: -118.244238 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -800.524749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.524749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.524749 (E_RNA) where: Base-Base interactions energy: -551.625 where: short stacking energy: -242.847 Base-Backbone interact. energy: -0.332 local terms energy: -248.567406 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -817.721489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.721489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.721489 (E_RNA) where: Base-Base interactions energy: -573.208 where: short stacking energy: -256.882 Base-Backbone interact. energy: -0.222 local terms energy: -244.291580 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -751.473284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.473284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.473284 (E_RNA) where: Base-Base interactions energy: -523.481 where: short stacking energy: -221.151 Base-Backbone interact. energy: -0.979 local terms energy: -227.012976 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -60.880 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -710.559444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.559444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.559444 (E_RNA) where: Base-Base interactions energy: -485.106 where: short stacking energy: -214.180 Base-Backbone interact. energy: -0.739 local terms energy: -224.714539 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -65.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -695.900320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.900320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.900320 (E_RNA) where: Base-Base interactions energy: -466.547 where: short stacking energy: -211.478 Base-Backbone interact. energy: -1.044 local terms energy: -228.309097 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -67.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -575.754890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.754890 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -173.439 Base-Backbone interact. energy: 1.292 local terms energy: -204.535828 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -47.633 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: 318 Temperature: 1.200000 Total energy: -552.652233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.652233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.652233 (E_RNA) where: Base-Base interactions energy: -373.858 where: short stacking energy: -162.771 Base-Backbone interact. energy: 0.485 local terms energy: -179.278744 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -33.988 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -452.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.729520 (E_RNA) where: Base-Base interactions energy: -288.062 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.795 local terms energy: -163.872739 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -346.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.510882 (E_RNA) where: Base-Base interactions energy: -188.406 where: short stacking energy: -103.892 Base-Backbone interact. energy: -1.505 local terms energy: -156.599936 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -196.703180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.703180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.703180 (E_RNA) where: Base-Base interactions energy: -64.288 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.446 local terms energy: -131.969162 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: 2.663 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -818.622585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.622585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.622585 (E_RNA) where: Base-Base interactions energy: -562.392 where: short stacking energy: -262.129 Base-Backbone interact. energy: 1.249 local terms energy: -257.479948 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -72.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -820.983097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.983097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.983097 (E_RNA) where: Base-Base interactions energy: -570.448 where: short stacking energy: -254.178 Base-Backbone interact. energy: -0.048 local terms energy: -250.487387 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -745.974260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.974260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.974260 (E_RNA) where: Base-Base interactions energy: -531.038 where: short stacking energy: -219.397 Base-Backbone interact. energy: -1.288 local terms energy: -213.648384 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -60.088 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: 319 Temperature: 1.050000 Total energy: -687.028947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.028947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.028947 (E_RNA) where: Base-Base interactions energy: -460.030 where: short stacking energy: -209.766 Base-Backbone interact. energy: -1.801 local terms energy: -225.197690 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -65.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -682.474127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.474127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.474127 (E_RNA) where: Base-Base interactions energy: -476.036 where: short stacking energy: -218.802 Base-Backbone interact. energy: -0.743 local terms energy: -205.695492 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -24.102 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -578.233857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233857 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -172.313 Base-Backbone interact. energy: 5.135 local terms energy: -184.858728 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -573.514205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514205 (E_RNA) where: Base-Base interactions energy: -386.256 where: short stacking energy: -170.861 Base-Backbone interact. energy: 0.829 local terms energy: -188.086978 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -438.269333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.269333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.269333 (E_RNA) where: Base-Base interactions energy: -268.590 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.882 local terms energy: -168.797075 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -356.585208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.585208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.585208 (E_RNA) where: Base-Base interactions energy: -202.532 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.174 local terms energy: -153.878723 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -15.944 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -203.674266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.674266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.674266 (E_RNA) where: Base-Base interactions energy: -85.158 where: short stacking energy: -72.542 Base-Backbone interact. energy: 1.854 local terms energy: -120.370516 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -820.855384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.855384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.855384 (E_RNA) where: Base-Base interactions energy: -555.401 where: short stacking energy: -248.736 Base-Backbone interact. energy: -1.136 local terms energy: -264.319140 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -812.315179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.315179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.315179 (E_RNA) where: Base-Base interactions energy: -577.696 where: short stacking energy: -250.446 Base-Backbone interact. energy: 0.770 local terms energy: -235.389745 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -760.635777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.635777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.635777 (E_RNA) where: Base-Base interactions energy: -535.742 where: short stacking energy: -218.575 Base-Backbone interact. energy: -0.406 local terms energy: -224.488113 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -66.288 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -687.285249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.285249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.285249 (E_RNA) where: Base-Base interactions energy: -469.284 where: short stacking energy: -227.395 Base-Backbone interact. energy: 1.943 local terms energy: -219.943869 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -63.328 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -682.005656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.005656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.005656 (E_RNA) where: Base-Base interactions energy: -467.458 where: short stacking energy: -199.329 Base-Backbone interact. energy: -0.814 local terms energy: -213.733290 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -54.518 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -623.241975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.241975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.241975 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -194.374 Base-Backbone interact. energy: -0.269 local terms energy: -205.431372 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -550.281967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.281967 (E_RNA) where: Base-Base interactions energy: -376.433 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.267 local terms energy: -173.581966 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -40.141 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -452.352648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.352648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.352648 (E_RNA) where: Base-Base interactions energy: -289.255 where: short stacking energy: -135.886 Base-Backbone interact. energy: -1.543 local terms energy: -161.555068 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -326.488188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.488188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.488188 (E_RNA) where: Base-Base interactions energy: -182.581 where: short stacking energy: -105.720 Base-Backbone interact. energy: 1.974 local terms energy: -145.881693 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -231.896531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.896531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.896531 (E_RNA) where: Base-Base interactions energy: -97.652 where: short stacking energy: -66.961 Base-Backbone interact. energy: -1.460 local terms energy: -132.784803 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -815.410449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.410449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.410449 (E_RNA) where: Base-Base interactions energy: -569.411 where: short stacking energy: -259.382 Base-Backbone interact. energy: -1.013 local terms energy: -244.986302 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -823.881195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.881195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.881195 (E_RNA) where: Base-Base interactions energy: -584.537 where: short stacking energy: -257.844 Base-Backbone interact. energy: -1.241 local terms energy: -238.103349 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -744.718247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.718247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.718247 (E_RNA) where: Base-Base interactions energy: -515.533 where: short stacking energy: -223.237 Base-Backbone interact. energy: -0.565 local terms energy: -228.620085 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -695.385459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.385459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.385459 (E_RNA) where: Base-Base interactions energy: -467.508 where: short stacking energy: -207.831 Base-Backbone interact. energy: -1.575 local terms energy: -226.301948 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -65.916 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -696.746332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.746332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.746332 (E_RNA) where: Base-Base interactions energy: -489.555 where: short stacking energy: -218.689 Base-Backbone interact. energy: -0.788 local terms energy: -206.403305 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -616.534173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.534173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.534173 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -196.363 Base-Backbone interact. energy: 2.647 local terms energy: -204.698768 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -47.719 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -558.748744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748744 (E_RNA) where: Base-Base interactions energy: -372.855 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.472 local terms energy: -185.421552 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -456.102184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.102184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.102184 (E_RNA) where: Base-Base interactions energy: -290.416 where: short stacking energy: -119.633 Base-Backbone interact. energy: -1.142 local terms energy: -164.544886 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -19.328 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: 321 Temperature: 1.300000 Total energy: -322.490770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.490770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.490770 (E_RNA) where: Base-Base interactions energy: -183.488 where: short stacking energy: -91.459 Base-Backbone interact. energy: -0.028 local terms energy: -138.974544 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -201.252866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.252866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.252866 (E_RNA) where: Base-Base interactions energy: -76.934 where: short stacking energy: -71.699 Base-Backbone interact. energy: 1.482 local terms energy: -125.801599 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: 2.907 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -829.101768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.101768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.101768 (E_RNA) where: Base-Base interactions energy: -576.648 where: short stacking energy: -261.391 Base-Backbone interact. energy: -2.091 local terms energy: -250.361989 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -67.005 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -799.886599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.886599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.886599 (E_RNA) where: Base-Base interactions energy: -551.161 where: short stacking energy: -241.502 Base-Backbone interact. energy: -1.059 local terms energy: -247.666161 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -762.560758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.560758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.560758 (E_RNA) where: Base-Base interactions energy: -543.158 where: short stacking energy: -230.774 Base-Backbone interact. energy: -0.308 local terms energy: -219.094413 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -714.344221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.344221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.344221 (E_RNA) where: Base-Base interactions energy: -480.219 where: short stacking energy: -208.751 Base-Backbone interact. energy: -0.146 local terms energy: -233.978686 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -694.572703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.572703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.572703 (E_RNA) where: Base-Base interactions energy: -476.384 where: short stacking energy: -208.442 Base-Backbone interact. energy: -0.281 local terms energy: -217.907571 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -56.011 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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.964403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.964403 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -164.931 Base-Backbone interact. energy: 0.625 local terms energy: -197.983300 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -547.807449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807449 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.403 local terms energy: -182.727244 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -35.809 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: 322 Temperature: 1.250000 Total energy: -438.760020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.760020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.760020 (E_RNA) where: Base-Base interactions energy: -292.242 where: short stacking energy: -126.843 Base-Backbone interact. energy: 1.035 local terms energy: -147.552609 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -14.116 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: 322 Temperature: 1.300000 Total energy: -330.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.596112 (E_RNA) where: Base-Base interactions energy: -180.595 where: short stacking energy: -92.448 Base-Backbone interact. energy: -0.924 local terms energy: -149.077457 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -11.237 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -211.258565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.258565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.258565 (E_RNA) where: Base-Base interactions energy: -75.457 where: short stacking energy: -63.047 Base-Backbone interact. energy: 6.650 local terms energy: -142.451329 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -831.706045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.706045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.706045 (E_RNA) where: Base-Base interactions energy: -582.113 where: short stacking energy: -238.553 Base-Backbone interact. energy: -1.633 local terms energy: -247.960050 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -807.658521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.658521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.658521 (E_RNA) where: Base-Base interactions energy: -563.609 where: short stacking energy: -254.951 Base-Backbone interact. energy: -1.284 local terms energy: -242.766269 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -74.880 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -770.600454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.600454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.600454 (E_RNA) where: Base-Base interactions energy: -530.933 where: short stacking energy: -224.909 Base-Backbone interact. energy: -0.796 local terms energy: -238.871851 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -730.047965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.047965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.047965 (E_RNA) where: Base-Base interactions energy: -514.303 where: short stacking energy: -235.767 Base-Backbone interact. energy: -0.642 local terms energy: -215.102268 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -66.925 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -684.253581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.253581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.253581 (E_RNA) where: Base-Base interactions energy: -457.942 where: short stacking energy: -209.790 Base-Backbone interact. energy: -0.152 local terms energy: -226.160093 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -588.662245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662245 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -175.213 Base-Backbone interact. energy: 1.670 local terms energy: -183.752944 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -577.893626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893626 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.190 local terms energy: -176.815372 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -34.051 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -451.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.297760 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -130.594 Base-Backbone interact. energy: -1.109 local terms energy: -163.741997 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -13.733 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: 323 Temperature: 1.300000 Total energy: -383.629559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.629559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.629559 (E_RNA) where: Base-Base interactions energy: -223.053 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.759 local terms energy: -159.817198 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -198.688381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.688381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.688381 (E_RNA) where: Base-Base interactions energy: -59.947 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.877 local terms energy: -137.864187 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: 9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -837.821717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.821717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.821717 (E_RNA) where: Base-Base interactions energy: -585.041 where: short stacking energy: -254.107 Base-Backbone interact. energy: -0.812 local terms energy: -251.968947 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -803.951121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.951121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.951121 (E_RNA) where: Base-Base interactions energy: -543.808 where: short stacking energy: -260.541 Base-Backbone interact. energy: -1.177 local terms energy: -258.966351 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -78.072 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -739.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.809371 (E_RNA) where: Base-Base interactions energy: -509.168 where: short stacking energy: -231.301 Base-Backbone interact. energy: -1.414 local terms energy: -229.227368 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -60.054 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -748.194115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.194115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.194115 (E_RNA) where: Base-Base interactions energy: -518.633 where: short stacking energy: -228.217 Base-Backbone interact. energy: -0.595 local terms energy: -228.966417 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -696.742623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.742623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.742623 (E_RNA) where: Base-Base interactions energy: -473.923 where: short stacking energy: -215.627 Base-Backbone interact. energy: -0.486 local terms energy: -222.334230 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -65.547 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -620.448595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.448595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.448595 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -191.652 Base-Backbone interact. energy: 0.375 local terms energy: -195.939020 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -548.571298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.571298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571298 (E_RNA) where: Base-Base interactions energy: -376.535 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.668 local terms energy: -171.367589 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -502.915918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.915918 (E_RNA) where: Base-Base interactions energy: -326.762 where: short stacking energy: -150.646 Base-Backbone interact. energy: -1.188 local terms energy: -174.965491 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -32.949 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -347.649118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.649118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.649118 (E_RNA) where: Base-Base interactions energy: -211.631 where: short stacking energy: -108.475 Base-Backbone interact. energy: 0.840 local terms energy: -136.858358 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -214.838374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.838374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.838374 (E_RNA) where: Base-Base interactions energy: -99.425 where: short stacking energy: -57.142 Base-Backbone interact. energy: 0.746 local terms energy: -116.159867 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: 7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -835.621564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.621564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.621564 (E_RNA) where: Base-Base interactions energy: -589.972 where: short stacking energy: -252.432 Base-Backbone interact. energy: -1.182 local terms energy: -244.468340 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -804.532702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.532702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.532702 (E_RNA) where: Base-Base interactions energy: -547.053 where: short stacking energy: -240.518 Base-Backbone interact. energy: -0.271 local terms energy: -257.208324 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -37.191 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: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -746.541161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.541161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.541161 (E_RNA) where: Base-Base interactions energy: -512.637 where: short stacking energy: -228.779 Base-Backbone interact. energy: -0.881 local terms energy: -233.023442 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -69.771 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -757.270327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.270327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.270327 (E_RNA) where: Base-Base interactions energy: -535.197 where: short stacking energy: -239.878 Base-Backbone interact. energy: -0.244 local terms energy: -221.829074 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -679.365791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.365791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.365791 (E_RNA) where: Base-Base interactions energy: -457.193 where: short stacking energy: -205.952 Base-Backbone interact. energy: -0.506 local terms energy: -221.667606 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -64.209 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -638.377408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.377408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.377408 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -202.363 Base-Backbone interact. energy: 0.793 local terms energy: -200.961896 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -568.429025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.429025 (E_RNA) where: Base-Base interactions energy: -370.781 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.614 local terms energy: -197.033326 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -527.592573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.592573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592573 (E_RNA) where: Base-Base interactions energy: -349.852 where: short stacking energy: -154.027 Base-Backbone interact. energy: -1.943 local terms energy: -175.797664 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -28.096 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -336.641295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.641295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.641295 (E_RNA) where: Base-Base interactions energy: -174.518 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.642 local terms energy: -161.481863 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -256.588322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.588322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.588322 (E_RNA) where: Base-Base interactions energy: -120.975 where: short stacking energy: -81.748 Base-Backbone interact. energy: -0.509 local terms energy: -135.104901 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -826.257580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.257580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.257580 (E_RNA) where: Base-Base interactions energy: -579.489 where: short stacking energy: -251.154 Base-Backbone interact. energy: 0.248 local terms energy: -247.017118 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -67.584 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -809.987395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.987395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.987395 (E_RNA) where: Base-Base interactions energy: -560.898 where: short stacking energy: -242.611 Base-Backbone interact. energy: -0.648 local terms energy: -248.440979 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -77.338 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -739.944138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.944138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.944138 (E_RNA) where: Base-Base interactions energy: -510.225 where: short stacking energy: -234.251 Base-Backbone interact. energy: -1.292 local terms energy: -228.427301 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -63.443 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -745.200853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.200853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.200853 (E_RNA) where: Base-Base interactions energy: -517.760 where: short stacking energy: -222.305 Base-Backbone interact. energy: -1.398 local terms energy: -226.043007 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -642.659934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.659934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.659934 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -204.751 Base-Backbone interact. energy: 0.048 local terms energy: -205.001952 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -55.888 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -675.403941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.403941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.403941 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -209.579 Base-Backbone interact. energy: 2.306 local terms energy: -224.226194 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -529.964481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.964481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.964481 (E_RNA) where: Base-Base interactions energy: -351.623 where: short stacking energy: -153.249 Base-Backbone interact. energy: 1.239 local terms energy: -179.580634 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -529.516360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516360 (E_RNA) where: Base-Base interactions energy: -355.419 where: short stacking energy: -162.846 Base-Backbone interact. energy: -2.330 local terms energy: -171.767720 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -340.433571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.433571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.433571 (E_RNA) where: Base-Base interactions energy: -193.536 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.553 local terms energy: -146.345066 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -194.724720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.724720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.724720 (E_RNA) where: Base-Base interactions energy: -63.041 where: short stacking energy: -58.370 Base-Backbone interact. energy: 4.611 local terms energy: -136.294962 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -832.202262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.202262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.202262 (E_RNA) where: Base-Base interactions energy: -589.145 where: short stacking energy: -251.366 Base-Backbone interact. energy: -1.074 local terms energy: -241.983559 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -802.913458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.913458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.913458 (E_RNA) where: Base-Base interactions energy: -547.715 where: short stacking energy: -253.392 Base-Backbone interact. energy: -1.620 local terms energy: -253.577856 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -74.034 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: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -732.217806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.217806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.217806 (E_RNA) where: Base-Base interactions energy: -500.003 where: short stacking energy: -232.065 Base-Backbone interact. energy: -1.958 local terms energy: -230.257416 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -752.467143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.467143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.467143 (E_RNA) where: Base-Base interactions energy: -513.030 where: short stacking energy: -222.397 Base-Backbone interact. energy: -1.706 local terms energy: -237.731216 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -649.275929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.275929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.275929 (E_RNA) where: Base-Base interactions energy: -454.644 where: short stacking energy: -182.946 Base-Backbone interact. energy: -0.283 local terms energy: -194.348406 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -658.556349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.556349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.556349 (E_RNA) where: Base-Base interactions energy: -453.480 where: short stacking energy: -205.325 Base-Backbone interact. energy: 1.113 local terms energy: -206.189598 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -535.543949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.543949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.543949 (E_RNA) where: Base-Base interactions energy: -358.529 where: short stacking energy: -149.953 Base-Backbone interact. energy: -1.967 local terms energy: -175.048819 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -496.194619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.194619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.194619 (E_RNA) where: Base-Base interactions energy: -312.693 where: short stacking energy: -133.751 Base-Backbone interact. energy: 0.402 local terms energy: -183.902921 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -33.716 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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -331.204291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.204291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.204291 (E_RNA) where: Base-Base interactions energy: -192.007 where: short stacking energy: -97.589 Base-Backbone interact. energy: 0.550 local terms energy: -139.747405 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -11.353 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -199.716992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.716992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716992 (E_RNA) where: Base-Base interactions energy: -63.607 where: short stacking energy: -57.799 Base-Backbone interact. energy: 0.651 local terms energy: -136.760813 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: 0.017 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -832.666375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.666375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.666375 (E_RNA) where: Base-Base interactions energy: -576.176 where: short stacking energy: -242.450 Base-Backbone interact. energy: -1.077 local terms energy: -255.414006 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -787.585900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.585900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.585900 (E_RNA) where: Base-Base interactions energy: -543.788 where: short stacking energy: -245.863 Base-Backbone interact. energy: -0.580 local terms energy: -243.217126 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -75.739 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -756.370070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.370070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.370070 (E_RNA) where: Base-Base interactions energy: -523.932 where: short stacking energy: -217.347 Base-Backbone interact. energy: -0.551 local terms energy: -231.886533 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -724.516397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.516397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.516397 (E_RNA) where: Base-Base interactions energy: -486.981 where: short stacking energy: -226.380 Base-Backbone interact. energy: -2.436 local terms energy: -235.099376 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -62.252 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: 328 Temperature: 1.100000 Total energy: -631.971676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.971676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.971676 (E_RNA) where: Base-Base interactions energy: -446.597 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.440 local terms energy: -184.934183 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -667.333738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.333738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.333738 (E_RNA) where: Base-Base interactions energy: -456.748 where: short stacking energy: -211.893 Base-Backbone interact. energy: -0.138 local terms energy: -210.447557 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -530.620482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.620482 (E_RNA) where: Base-Base interactions energy: -340.036 where: short stacking energy: -160.564 Base-Backbone interact. energy: -1.938 local terms energy: -188.646304 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -520.069216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.069216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069216 (E_RNA) where: Base-Base interactions energy: -354.717 where: short stacking energy: -162.136 Base-Backbone interact. energy: 0.637 local terms energy: -165.989260 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -306.307625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.307625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.307625 (E_RNA) where: Base-Base interactions energy: -170.542 where: short stacking energy: -102.529 Base-Backbone interact. energy: 1.243 local terms energy: -137.009393 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -23.088 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: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -218.096338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.096338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.096338 (E_RNA) where: Base-Base interactions energy: -85.443 where: short stacking energy: -57.109 Base-Backbone interact. energy: -1.173 local terms energy: -131.481152 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: 6.978 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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -835.078270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.078270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.078270 (E_RNA) where: Base-Base interactions energy: -584.915 where: short stacking energy: -254.960 Base-Backbone interact. energy: -0.588 local terms energy: -249.575118 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -69.796 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -807.095294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.095294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.095294 (E_RNA) where: Base-Base interactions energy: -563.785 where: short stacking energy: -245.860 Base-Backbone interact. energy: -1.038 local terms energy: -242.272485 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -74.423 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -769.914222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.914222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.914222 (E_RNA) where: Base-Base interactions energy: -543.667 where: short stacking energy: -232.649 Base-Backbone interact. energy: -0.940 local terms energy: -225.307822 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -67.271 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -714.618924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.618924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.618924 (E_RNA) where: Base-Base interactions energy: -498.772 where: short stacking energy: -226.001 Base-Backbone interact. energy: -0.402 local terms energy: -215.444987 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -639.246013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.246013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.246013 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.619 local terms energy: -208.344543 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -654.486850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.486850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.486850 (E_RNA) where: Base-Base interactions energy: -454.146 where: short stacking energy: -200.929 Base-Backbone interact. energy: 1.630 local terms energy: -201.970773 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -535.915869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.915869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915869 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.748 local terms energy: -182.900518 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -29.633 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: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.880169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880169 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.621 local terms energy: -186.739630 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -309.752535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.752535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.752535 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -98.694 Base-Backbone interact. energy: -1.060 local terms energy: -144.458755 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -7.396 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -246.699417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.699417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.699417 (E_RNA) where: Base-Base interactions energy: -133.616 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.119 local terms energy: -112.964320 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: 3.237 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: 330 Temperature: 0.900000 Total energy: -835.149366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.149366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.149366 (E_RNA) where: Base-Base interactions energy: -589.549 where: short stacking energy: -257.364 Base-Backbone interact. energy: -0.126 local terms energy: -245.474487 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -801.770072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.770072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.770072 (E_RNA) where: Base-Base interactions energy: -547.185 where: short stacking energy: -246.399 Base-Backbone interact. energy: -1.255 local terms energy: -253.329999 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -77.603 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -769.624194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.624194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.624194 (E_RNA) where: Base-Base interactions energy: -534.273 where: short stacking energy: -251.090 Base-Backbone interact. energy: -0.780 local terms energy: -234.571269 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -724.170865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.170865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.170865 (E_RNA) where: Base-Base interactions energy: -492.469 where: short stacking energy: -217.384 Base-Backbone interact. energy: -0.648 local terms energy: -231.053983 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -64.118 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: 330 Temperature: 1.100000 Total energy: -688.385511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.385511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.385511 (E_RNA) where: Base-Base interactions energy: -482.979 where: short stacking energy: -226.233 Base-Backbone interact. energy: -0.230 local terms energy: -205.176900 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -637.350598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.350598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.350598 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -183.273 Base-Backbone interact. energy: -0.818 local terms energy: -213.234301 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -569.628632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.628632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628632 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.535 local terms energy: -193.392018 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -524.346808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.346808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.346808 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.897 local terms energy: -177.262123 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -34.869 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -321.933915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.933915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.933915 (E_RNA) where: Base-Base interactions energy: -180.396 where: short stacking energy: -92.645 Base-Backbone interact. energy: -2.487 local terms energy: -139.050737 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -232.862425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.862425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.862425 (E_RNA) where: Base-Base interactions energy: -100.037 where: short stacking energy: -58.581 Base-Backbone interact. energy: 2.103 local terms energy: -134.928220 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -832.755781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.755781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.755781 (E_RNA) where: Base-Base interactions energy: -593.283 where: short stacking energy: -257.297 Base-Backbone interact. energy: -1.446 local terms energy: -238.026691 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -801.695115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.695115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.695115 (E_RNA) where: Base-Base interactions energy: -572.665 where: short stacking energy: -245.883 Base-Backbone interact. energy: -1.050 local terms energy: -227.980028 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -76.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -759.939244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.939244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.939244 (E_RNA) where: Base-Base interactions energy: -529.012 where: short stacking energy: -224.781 Base-Backbone interact. energy: -0.206 local terms energy: -230.721466 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -726.770718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.770718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.770718 (E_RNA) where: Base-Base interactions energy: -501.355 where: short stacking energy: -218.305 Base-Backbone interact. energy: -1.591 local terms energy: -223.825359 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -57.484 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: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -685.152124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.152124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.152124 (E_RNA) where: Base-Base interactions energy: -473.212 where: short stacking energy: -203.308 Base-Backbone interact. energy: -0.419 local terms energy: -211.520513 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -657.254798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.254798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.254798 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -198.792 Base-Backbone interact. energy: 3.068 local terms energy: -223.584478 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -55.879 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -576.594308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.594308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594308 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.161 local terms energy: -192.526626 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -494.571814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.571814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.571814 (E_RNA) where: Base-Base interactions energy: -324.280 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.486 local terms energy: -169.806127 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -362.246484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.246484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.246484 (E_RNA) where: Base-Base interactions energy: -220.942 where: short stacking energy: -110.703 Base-Backbone interact. energy: 1.377 local terms energy: -142.681503 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -16.484 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -245.810841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.810841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.810841 (E_RNA) where: Base-Base interactions energy: -117.445 where: short stacking energy: -79.075 Base-Backbone interact. energy: -0.750 local terms energy: -127.615282 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -11.123 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -831.496341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.496341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.496341 (E_RNA) where: Base-Base interactions energy: -575.087 where: short stacking energy: -248.019 Base-Backbone interact. energy: -0.813 local terms energy: -255.595964 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -36.131 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -795.668009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.668009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.668009 (E_RNA) where: Base-Base interactions energy: -561.262 where: short stacking energy: -244.926 Base-Backbone interact. energy: -0.819 local terms energy: -233.587617 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -745.337426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.337426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.337426 (E_RNA) where: Base-Base interactions energy: -508.521 where: short stacking energy: -214.284 Base-Backbone interact. energy: -0.073 local terms energy: -236.744017 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -750.475818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.475818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.475818 (E_RNA) where: Base-Base interactions energy: -513.547 where: short stacking energy: -234.703 Base-Backbone interact. energy: -1.355 local terms energy: -235.574655 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -35.563 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -647.892641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.892641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.892641 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -200.062 Base-Backbone interact. energy: -0.144 local terms energy: -205.360557 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -682.891201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.891201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.891201 (E_RNA) where: Base-Base interactions energy: -456.983 where: short stacking energy: -209.483 Base-Backbone interact. energy: -0.131 local terms energy: -225.776721 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -574.573369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.573369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573369 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -172.610 Base-Backbone interact. energy: -1.329 local terms energy: -190.387811 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -29.399 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -441.181304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.181304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.181304 (E_RNA) where: Base-Base interactions energy: -298.763 where: short stacking energy: -139.371 Base-Backbone interact. energy: 0.576 local terms energy: -142.994297 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -326.257392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.257392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.257392 (E_RNA) where: Base-Base interactions energy: -181.633 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.645 local terms energy: -143.979453 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -10.314 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -199.168820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.168820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.168820 (E_RNA) where: Base-Base interactions energy: -87.278 where: short stacking energy: -45.242 Base-Backbone interact. energy: 0.525 local terms energy: -112.416207 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: 16.387 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -845.133479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.133479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.133479 (E_RNA) where: Base-Base interactions energy: -599.531 where: short stacking energy: -261.201 Base-Backbone interact. energy: 0.608 local terms energy: -246.210589 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -70.930 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -791.141037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.141037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.141037 (E_RNA) where: Base-Base interactions energy: -537.449 where: short stacking energy: -243.023 Base-Backbone interact. energy: -1.835 local terms energy: -251.857208 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -30.812 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -751.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.602586 (E_RNA) where: Base-Base interactions energy: -511.757 where: short stacking energy: -220.616 Base-Backbone interact. energy: -0.960 local terms energy: -238.885583 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -728.056657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.056657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.056657 (E_RNA) where: Base-Base interactions energy: -501.446 where: short stacking energy: -221.842 Base-Backbone interact. energy: -0.581 local terms energy: -226.029504 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -649.194534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.194534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.194534 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -187.166 Base-Backbone interact. energy: -0.277 local terms energy: -221.114956 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -57.007 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -676.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.386682 (E_RNA) where: Base-Base interactions energy: -467.932 where: short stacking energy: -211.560 Base-Backbone interact. energy: -0.544 local terms energy: -207.911433 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -547.607970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.607970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.607970 (E_RNA) where: Base-Base interactions energy: -361.346 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.660 local terms energy: -185.602875 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -33.955 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -501.229163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.229163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.229163 (E_RNA) where: Base-Base interactions energy: -328.831 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.492 local terms energy: -171.905441 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -350.227610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.227610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.227610 (E_RNA) where: Base-Base interactions energy: -204.554 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.113 local terms energy: -145.560986 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -191.124023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.124023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.124023 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.760 local terms energy: -119.650365 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: 6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -841.887773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.887773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.887773 (E_RNA) where: Base-Base interactions energy: -581.042 where: short stacking energy: -252.325 Base-Backbone interact. energy: -0.623 local terms energy: -260.223123 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -70.050 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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -795.178453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.178453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.178453 (E_RNA) where: Base-Base interactions energy: -540.570 where: short stacking energy: -235.835 Base-Backbone interact. energy: -0.776 local terms energy: -253.832298 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -753.204637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.204637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.204637 (E_RNA) where: Base-Base interactions energy: -521.950 where: short stacking energy: -228.189 Base-Backbone interact. energy: -1.417 local terms energy: -229.837175 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -64.907 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -709.427111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.427111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.427111 (E_RNA) where: Base-Base interactions energy: -489.604 where: short stacking energy: -211.477 Base-Backbone interact. energy: 1.858 local terms energy: -221.681397 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -636.789948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.789948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.789948 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -189.360 Base-Backbone interact. energy: -1.962 local terms energy: -194.047615 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -45.954 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -674.251715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.251715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.251715 (E_RNA) where: Base-Base interactions energy: -473.722 where: short stacking energy: -210.360 Base-Backbone interact. energy: -1.376 local terms energy: -199.153256 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -565.267789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267789 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -170.463 Base-Backbone interact. energy: 0.462 local terms energy: -174.365096 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -521.895127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.895127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.895127 (E_RNA) where: Base-Base interactions energy: -352.365 where: short stacking energy: -154.632 Base-Backbone interact. energy: 3.735 local terms energy: -173.264884 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -337.602140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.602140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.602140 (E_RNA) where: Base-Base interactions energy: -190.042 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.602 local terms energy: -146.958572 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -200.374897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.374897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.374897 (E_RNA) where: Base-Base interactions energy: -74.845 where: short stacking energy: -57.308 Base-Backbone interact. energy: 0.605 local terms energy: -126.134663 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: 5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -838.732666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.732666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.732666 (E_RNA) where: Base-Base interactions energy: -589.720 where: short stacking energy: -249.715 Base-Backbone interact. energy: -1.069 local terms energy: -247.943895 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -793.816740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.816740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.816740 (E_RNA) where: Base-Base interactions energy: -537.781 where: short stacking energy: -247.252 Base-Backbone interact. energy: -1.322 local terms energy: -254.713526 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -715.214514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.214514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.214514 (E_RNA) where: Base-Base interactions energy: -495.578 where: short stacking energy: -216.557 Base-Backbone interact. energy: -1.340 local terms energy: -218.295916 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -60.000 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -685.072245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.072245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.072245 (E_RNA) where: Base-Base interactions energy: -468.844 where: short stacking energy: -189.120 Base-Backbone interact. energy: 1.296 local terms energy: -217.523772 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -633.857198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.857198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.857198 (E_RNA) where: Base-Base interactions energy: -456.479 where: short stacking energy: -186.076 Base-Backbone interact. energy: -1.805 local terms energy: -175.573674 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -661.859996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.859996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.859996 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -199.625 Base-Backbone interact. energy: -0.702 local terms energy: -220.477568 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -561.271662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271662 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.678 local terms energy: -191.473065 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -47.340 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: 335 Temperature: 1.250000 Total energy: -503.516027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.516027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516027 (E_RNA) where: Base-Base interactions energy: -318.910 where: short stacking energy: -131.244 Base-Backbone interact. energy: 0.120 local terms energy: -184.725745 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -325.467133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.467133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.467133 (E_RNA) where: Base-Base interactions energy: -188.211 where: short stacking energy: -106.690 Base-Backbone interact. energy: -0.806 local terms energy: -136.449976 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -7.684 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: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -188.741800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.741800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.741800 (E_RNA) where: Base-Base interactions energy: -68.355 where: short stacking energy: -65.802 Base-Backbone interact. energy: 0.853 local terms energy: -121.239016 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -832.766768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.766768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.766768 (E_RNA) where: Base-Base interactions energy: -578.151 where: short stacking energy: -248.715 Base-Backbone interact. energy: -1.573 local terms energy: -253.042560 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -804.604408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.604408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.604408 (E_RNA) where: Base-Base interactions energy: -546.637 where: short stacking energy: -253.795 Base-Backbone interact. energy: -1.282 local terms energy: -256.684983 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -76.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -742.799507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.799507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.799507 (E_RNA) where: Base-Base interactions energy: -516.509 where: short stacking energy: -236.179 Base-Backbone interact. energy: 0.567 local terms energy: -226.857562 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -59.953 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: 336 Temperature: 1.050000 Total energy: -703.750787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.750787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.750787 (E_RNA) where: Base-Base interactions energy: -476.841 where: short stacking energy: -195.767 Base-Backbone interact. energy: -1.718 local terms energy: -225.191786 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -708.868926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.868926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.868926 (E_RNA) where: Base-Base interactions energy: -492.587 where: short stacking energy: -213.503 Base-Backbone interact. energy: 1.286 local terms energy: -217.568461 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -617.610763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.610763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.610763 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -193.258 Base-Backbone interact. energy: -1.125 local terms energy: -185.194470 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -562.992846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.992846 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -159.220 Base-Backbone interact. energy: -1.300 local terms energy: -181.691875 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -512.281126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.281126 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.804 local terms energy: -159.768921 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -333.005858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.005858 (E_RNA) where: Base-Base interactions energy: -184.417 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.295 local terms energy: -148.293716 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -15.149 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -205.272121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.272121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.272121 (E_RNA) where: Base-Base interactions energy: -80.002 where: short stacking energy: -35.293 Base-Backbone interact. energy: -0.528 local terms energy: -124.741998 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: 7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -844.802141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.802141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.802141 (E_RNA) where: Base-Base interactions energy: -599.090 where: short stacking energy: -265.924 Base-Backbone interact. energy: -0.082 local terms energy: -245.629298 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -803.414185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.414185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.414185 (E_RNA) where: Base-Base interactions energy: -570.138 where: short stacking energy: -250.249 Base-Backbone interact. energy: 1.686 local terms energy: -234.962250 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -743.325673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.325673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.325673 (E_RNA) where: Base-Base interactions energy: -507.557 where: short stacking energy: -218.072 Base-Backbone interact. energy: -1.289 local terms energy: -234.479478 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -64.941 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -714.913604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.913604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.913604 (E_RNA) where: Base-Base interactions energy: -498.311 where: short stacking energy: -215.474 Base-Backbone interact. energy: -0.177 local terms energy: -216.425113 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -698.014699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.014699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.014699 (E_RNA) where: Base-Base interactions energy: -467.683 where: short stacking energy: -224.344 Base-Backbone interact. energy: -0.260 local terms energy: -230.070899 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -621.449112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.449112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.449112 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -182.654 Base-Backbone interact. energy: -2.053 local terms energy: -193.099456 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -42.340 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: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -566.925442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925442 (E_RNA) where: Base-Base interactions energy: -390.626 where: short stacking energy: -167.498 Base-Backbone interact. energy: 1.434 local terms energy: -177.733518 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -526.754144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.754144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754144 (E_RNA) where: Base-Base interactions energy: -350.800 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.302 local terms energy: -175.651802 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -354.616415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.616415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.616415 (E_RNA) where: Base-Base interactions energy: -223.110 where: short stacking energy: -112.815 Base-Backbone interact. energy: -1.029 local terms energy: -130.477160 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -210.471837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.471837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.471837 (E_RNA) where: Base-Base interactions energy: -90.424 where: short stacking energy: -60.044 Base-Backbone interact. energy: -1.172 local terms energy: -118.875431 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -15.894 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -844.153939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.153939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.153939 (E_RNA) where: Base-Base interactions energy: -600.921 where: short stacking energy: -255.439 Base-Backbone interact. energy: -0.696 local terms energy: -242.536891 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -66.987 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -803.385105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.385105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.385105 (E_RNA) where: Base-Base interactions energy: -553.489 where: short stacking energy: -244.950 Base-Backbone interact. energy: -0.336 local terms energy: -249.560609 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -76.315 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: 338 Temperature: 1.000000 Total energy: -733.221436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.221436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.221436 (E_RNA) where: Base-Base interactions energy: -511.384 where: short stacking energy: -225.153 Base-Backbone interact. energy: -0.515 local terms energy: -221.322116 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -700.157887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.157887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.157887 (E_RNA) where: Base-Base interactions energy: -484.978 where: short stacking energy: -200.341 Base-Backbone interact. energy: 0.945 local terms energy: -216.125673 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -720.979491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.979491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.979491 (E_RNA) where: Base-Base interactions energy: -498.360 where: short stacking energy: -221.583 Base-Backbone interact. energy: -0.254 local terms energy: -222.365286 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -67.056 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -609.197106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.197106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197106 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -172.763 Base-Backbone interact. energy: 0.503 local terms energy: -197.382664 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -557.132556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132556 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -171.158 Base-Backbone interact. energy: -1.031 local terms energy: -195.371427 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -481.194199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.194199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.194199 (E_RNA) where: Base-Base interactions energy: -315.928 where: short stacking energy: -140.275 Base-Backbone interact. energy: 1.171 local terms energy: -166.436747 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -346.641777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.641777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.641777 (E_RNA) where: Base-Base interactions energy: -191.839 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.729 local terms energy: -154.074044 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -23.423 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: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -199.960042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.960042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.960042 (E_RNA) where: Base-Base interactions energy: -80.938 where: short stacking energy: -74.649 Base-Backbone interact. energy: -0.358 local terms energy: -118.664201 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -834.246155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.246155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.246155 (E_RNA) where: Base-Base interactions energy: -573.980 where: short stacking energy: -259.166 Base-Backbone interact. energy: -0.115 local terms energy: -260.151239 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -818.567143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.567143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.567143 (E_RNA) where: Base-Base interactions energy: -563.097 where: short stacking energy: -247.372 Base-Backbone interact. energy: -0.370 local terms energy: -255.099952 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -77.079 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -755.794491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.794491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.794491 (E_RNA) where: Base-Base interactions energy: -514.301 where: short stacking energy: -238.316 Base-Backbone interact. energy: -2.297 local terms energy: -239.196959 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -731.582627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.582627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.582627 (E_RNA) where: Base-Base interactions energy: -495.333 where: short stacking energy: -227.630 Base-Backbone interact. energy: -0.333 local terms energy: -235.916932 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -691.878639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.878639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.878639 (E_RNA) where: Base-Base interactions energy: -469.687 where: short stacking energy: -209.230 Base-Backbone interact. energy: -0.275 local terms energy: -221.915893 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -623.659194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.659194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.659194 (E_RNA) where: Base-Base interactions energy: -446.052 where: short stacking energy: -186.129 Base-Backbone interact. energy: -1.059 local terms energy: -176.548578 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -539.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810432 (E_RNA) where: Base-Base interactions energy: -356.059 where: short stacking energy: -156.524 Base-Backbone interact. energy: 1.700 local terms energy: -185.451322 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -513.815122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.815122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.815122 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.488 local terms energy: -169.186084 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -31.866 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: 339 Temperature: 1.300000 Total energy: -340.361831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.361831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.361831 (E_RNA) where: Base-Base interactions energy: -173.585 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.809 local terms energy: -165.967305 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -241.885651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.885651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.885651 (E_RNA) where: Base-Base interactions energy: -109.400 where: short stacking energy: -77.974 Base-Backbone interact. energy: -1.157 local terms energy: -131.328965 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -4.541 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -841.580085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.580085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.580085 (E_RNA) where: Base-Base interactions energy: -596.097 where: short stacking energy: -247.071 Base-Backbone interact. energy: -0.213 local terms energy: -245.270420 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -806.042743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.042743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.042743 (E_RNA) where: Base-Base interactions energy: -562.580 where: short stacking energy: -255.736 Base-Backbone interact. energy: -1.091 local terms energy: -242.372318 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -76.251 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -753.006069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.006069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.006069 (E_RNA) where: Base-Base interactions energy: -529.017 where: short stacking energy: -232.410 Base-Backbone interact. energy: -1.322 local terms energy: -222.667580 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -733.349268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.349268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.349268 (E_RNA) where: Base-Base interactions energy: -502.806 where: short stacking energy: -220.904 Base-Backbone interact. energy: 0.768 local terms energy: -231.311604 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -693.816004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.816004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.816004 (E_RNA) where: Base-Base interactions energy: -475.610 where: short stacking energy: -224.745 Base-Backbone interact. energy: -0.899 local terms energy: -217.307235 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -61.615 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -600.593587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.593587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.593587 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -170.665 Base-Backbone interact. energy: -1.757 local terms energy: -191.516205 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -515.186377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186377 (E_RNA) where: Base-Base interactions energy: -344.502 where: short stacking energy: -155.601 Base-Backbone interact. energy: 2.452 local terms energy: -173.136292 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -481.464406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.464406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.464406 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -146.288 Base-Backbone interact. energy: 0.437 local terms energy: -174.444991 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -23.452 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: 340 Temperature: 1.300000 Total energy: -324.833942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.833942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.833942 (E_RNA) where: Base-Base interactions energy: -186.189 where: short stacking energy: -96.741 Base-Backbone interact. energy: 0.240 local terms energy: -138.885266 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -10.143 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -226.323976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.323976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.323976 (E_RNA) where: Base-Base interactions energy: -103.194 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.863 local terms energy: -122.266854 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: 9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -841.680253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.680253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.680253 (E_RNA) where: Base-Base interactions energy: -587.178 where: short stacking energy: -252.311 Base-Backbone interact. energy: 0.208 local terms energy: -254.710042 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -70.913 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -803.208000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.208000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.208000 (E_RNA) where: Base-Base interactions energy: -546.764 where: short stacking energy: -241.176 Base-Backbone interact. energy: -0.677 local terms energy: -255.767045 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -737.003837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.003837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.003837 (E_RNA) where: Base-Base interactions energy: -509.771 where: short stacking energy: -212.413 Base-Backbone interact. energy: -0.929 local terms energy: -226.303212 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -62.948 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: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -704.280554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.280554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.280554 (E_RNA) where: Base-Base interactions energy: -478.902 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.197 local terms energy: -225.181077 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -66.036 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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -727.358756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.358756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.358756 (E_RNA) where: Base-Base interactions energy: -503.422 where: short stacking energy: -224.614 Base-Backbone interact. energy: -0.356 local terms energy: -223.580727 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -553.895366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895366 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.105 local terms energy: -185.197488 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -600.119514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.119514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119514 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.527 local terms energy: -193.293472 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -448.671506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.671506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.671506 (E_RNA) where: Base-Base interactions energy: -284.191 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.849 local terms energy: -163.631112 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -345.332113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.332113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.332113 (E_RNA) where: Base-Base interactions energy: -204.355 where: short stacking energy: -102.706 Base-Backbone interact. energy: -1.075 local terms energy: -139.902145 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -205.933560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.933560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.933560 (E_RNA) where: Base-Base interactions energy: -79.514 where: short stacking energy: -66.169 Base-Backbone interact. energy: -0.653 local terms energy: -125.766796 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -837.108343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.108343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.108343 (E_RNA) where: Base-Base interactions energy: -587.334 where: short stacking energy: -249.928 Base-Backbone interact. energy: -0.249 local terms energy: -249.525466 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -69.575 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -789.164654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.164654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.164654 (E_RNA) where: Base-Base interactions energy: -543.588 where: short stacking energy: -248.122 Base-Backbone interact. energy: -0.859 local terms energy: -244.717251 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -76.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -740.393411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.393411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.393411 (E_RNA) where: Base-Base interactions energy: -505.217 where: short stacking energy: -206.414 Base-Backbone interact. energy: 0.364 local terms energy: -235.540490 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -26.231 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: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -685.659330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.659330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.659330 (E_RNA) where: Base-Base interactions energy: -477.490 where: short stacking energy: -219.542 Base-Backbone interact. energy: -0.608 local terms energy: -207.561518 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -59.989 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -711.364970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.364970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.364970 (E_RNA) where: Base-Base interactions energy: -500.372 where: short stacking energy: -216.001 Base-Backbone interact. energy: -0.279 local terms energy: -210.714186 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -58.451 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -577.819078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819078 (E_RNA) where: Base-Base interactions energy: -374.937 where: short stacking energy: -187.509 Base-Backbone interact. energy: 0.199 local terms energy: -203.080835 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -567.844977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.844977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844977 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.109 local terms energy: -186.275690 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -41.031 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -483.367296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.367296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.367296 (E_RNA) where: Base-Base interactions energy: -335.109 where: short stacking energy: -149.506 Base-Backbone interact. energy: 0.456 local terms energy: -148.713814 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -27.852 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: 342 Temperature: 1.300000 Total energy: -375.063723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.063723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.063723 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -103.258 Base-Backbone interact. energy: -1.351 local terms energy: -143.515405 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -12.027 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: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -198.834301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.834301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.834301 (E_RNA) where: Base-Base interactions energy: -71.631 where: short stacking energy: -43.790 Base-Backbone interact. energy: 1.554 local terms energy: -128.757975 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: 3.480 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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -851.050099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.050099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.050099 (E_RNA) where: Base-Base interactions energy: -584.999 where: short stacking energy: -251.384 Base-Backbone interact. energy: -0.333 local terms energy: -265.717658 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -70.675 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: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -798.728414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.728414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.728414 (E_RNA) where: Base-Base interactions energy: -560.158 where: short stacking energy: -243.111 Base-Backbone interact. energy: 0.474 local terms energy: -239.044267 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -731.176665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.176665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.176665 (E_RNA) where: Base-Base interactions energy: -512.747 where: short stacking energy: -215.355 Base-Backbone interact. energy: -0.740 local terms energy: -217.689440 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -735.634271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.634271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.634271 (E_RNA) where: Base-Base interactions energy: -494.368 where: short stacking energy: -228.813 Base-Backbone interact. energy: -0.455 local terms energy: -240.811381 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -66.660 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -678.845077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.845077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.845077 (E_RNA) where: Base-Base interactions energy: -457.524 where: short stacking energy: -219.526 Base-Backbone interact. energy: -1.134 local terms energy: -220.187543 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -60.239 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -626.065901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.065901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.065901 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -185.876 Base-Backbone interact. energy: -1.407 local terms energy: -193.516691 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -42.642 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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -522.767970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.767970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.767970 (E_RNA) where: Base-Base interactions energy: -331.540 where: short stacking energy: -151.607 Base-Backbone interact. energy: 0.420 local terms energy: -191.648162 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -33.963 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -462.655104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.655104 (E_RNA) where: Base-Base interactions energy: -283.377 where: short stacking energy: -132.042 Base-Backbone interact. energy: -0.530 local terms energy: -178.747469 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -352.632047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.632047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.632047 (E_RNA) where: Base-Base interactions energy: -209.648 where: short stacking energy: -126.200 Base-Backbone interact. energy: -0.543 local terms energy: -142.441393 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -216.816238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.816238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.816238 (E_RNA) where: Base-Base interactions energy: -79.262 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.743 local terms energy: -136.810752 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -822.644463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.644463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.644463 (E_RNA) where: Base-Base interactions energy: -579.370 where: short stacking energy: -249.728 Base-Backbone interact. energy: -0.938 local terms energy: -242.336945 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -70.764 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -795.234747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.234747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.234747 (E_RNA) where: Base-Base interactions energy: -537.474 where: short stacking energy: -253.484 Base-Backbone interact. energy: -0.930 local terms energy: -256.830396 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -75.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -751.775876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.775876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.775876 (E_RNA) where: Base-Base interactions energy: -518.479 where: short stacking energy: -239.715 Base-Backbone interact. energy: -0.066 local terms energy: -233.231246 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -69.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -706.808929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.808929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.808929 (E_RNA) where: Base-Base interactions energy: -490.227 where: short stacking energy: -200.856 Base-Backbone interact. energy: -0.437 local terms energy: -216.145316 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -615.953977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.953977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.953977 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -183.381 Base-Backbone interact. energy: -0.512 local terms energy: -195.959572 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -44.779 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -666.980052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.980052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.980052 (E_RNA) where: Base-Base interactions energy: -454.245 where: short stacking energy: -194.814 Base-Backbone interact. energy: 0.019 local terms energy: -212.753803 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -54.510 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -557.615964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.615964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615964 (E_RNA) where: Base-Base interactions energy: -367.141 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.391 local terms energy: -190.083711 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -487.987648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.987648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.987648 (E_RNA) where: Base-Base interactions energy: -311.377 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.766 local terms energy: -175.844217 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -353.926357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.926357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.926357 (E_RNA) where: Base-Base interactions energy: -198.097 where: short stacking energy: -105.469 Base-Backbone interact. energy: 1.292 local terms energy: -157.121327 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -232.424023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.424023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.424023 (E_RNA) where: Base-Base interactions energy: -84.627 where: short stacking energy: -71.923 Base-Backbone interact. energy: -1.117 local terms energy: -146.680011 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -2.847 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -831.566895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.566895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.566895 (E_RNA) where: Base-Base interactions energy: -589.017 where: short stacking energy: -259.238 Base-Backbone interact. energy: 0.173 local terms energy: -242.723027 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -72.712 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -796.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.155379 (E_RNA) where: Base-Base interactions energy: -546.910 where: short stacking energy: -250.094 Base-Backbone interact. energy: -1.349 local terms energy: -247.896317 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -77.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -746.406429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.406429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.406429 (E_RNA) where: Base-Base interactions energy: -525.487 where: short stacking energy: -234.992 Base-Backbone interact. energy: -0.458 local terms energy: -220.460666 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -718.364187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.364187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.364187 (E_RNA) where: Base-Base interactions energy: -494.702 where: short stacking energy: -208.976 Base-Backbone interact. energy: -0.528 local terms energy: -223.134557 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -625.998073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.998073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.998073 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -198.649 Base-Backbone interact. energy: -1.010 local terms energy: -197.982835 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -50.209 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -647.672665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.672665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.672665 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -208.914 Base-Backbone interact. energy: -1.047 local terms energy: -201.413818 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -519.984044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.984044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.984044 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.851 local terms energy: -181.268966 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -490.237527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.237527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.237527 (E_RNA) where: Base-Base interactions energy: -317.075 where: short stacking energy: -157.686 Base-Backbone interact. energy: -1.232 local terms energy: -171.930061 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -349.823858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.823858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.823858 (E_RNA) where: Base-Base interactions energy: -214.456 where: short stacking energy: -104.444 Base-Backbone interact. energy: -0.343 local terms energy: -135.024932 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -5.852 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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -212.567489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.567489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.567489 (E_RNA) where: Base-Base interactions energy: -73.990 where: short stacking energy: -66.054 Base-Backbone interact. energy: -0.283 local terms energy: -138.293672 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -827.294232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.294232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.294232 (E_RNA) where: Base-Base interactions energy: -587.307 where: short stacking energy: -259.685 Base-Backbone interact. energy: -0.215 local terms energy: -239.772831 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -795.060502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.060502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.060502 (E_RNA) where: Base-Base interactions energy: -543.120 where: short stacking energy: -235.714 Base-Backbone interact. energy: -2.034 local terms energy: -249.906976 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -34.143 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -730.032584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.032584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.032584 (E_RNA) where: Base-Base interactions energy: -502.186 where: short stacking energy: -215.588 Base-Backbone interact. energy: -1.002 local terms energy: -226.845129 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -736.446687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.446687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.446687 (E_RNA) where: Base-Base interactions energy: -514.618 where: short stacking energy: -218.461 Base-Backbone interact. energy: -0.545 local terms energy: -221.284045 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -65.162 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: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -647.272294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.272294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.272294 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -194.159 Base-Backbone interact. energy: -0.794 local terms energy: -202.420298 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -605.199299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.199299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.199299 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -175.229 Base-Backbone interact. energy: 0.637 local terms energy: -191.613061 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.281 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: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -532.142417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.142417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.142417 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.695 local terms energy: -157.246358 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -26.061 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: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -526.150098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.150098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.150098 (E_RNA) where: Base-Base interactions energy: -348.400 where: short stacking energy: -157.595 Base-Backbone interact. energy: 2.058 local terms energy: -179.808173 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -28.015 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -327.145679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.145679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.145679 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -103.009 Base-Backbone interact. energy: -0.111 local terms energy: -138.872831 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -194.580991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.580991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.580991 (E_RNA) where: Base-Base interactions energy: -73.142 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.435 local terms energy: -121.003890 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -836.361139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.361139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.361139 (E_RNA) where: Base-Base interactions energy: -597.217 where: short stacking energy: -252.480 Base-Backbone interact. energy: -0.493 local terms energy: -238.651269 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -69.061 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -799.190992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.190992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.190992 (E_RNA) where: Base-Base interactions energy: -545.881 where: short stacking energy: -238.272 Base-Backbone interact. energy: -0.782 local terms energy: -252.527771 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -74.977 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -736.476220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.476220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.476220 (E_RNA) where: Base-Base interactions energy: -518.909 where: short stacking energy: -209.198 Base-Backbone interact. energy: -0.313 local terms energy: -217.254073 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -742.955904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.955904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.955904 (E_RNA) where: Base-Base interactions energy: -524.020 where: short stacking energy: -233.825 Base-Backbone interact. energy: -0.478 local terms energy: -218.458110 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -71.775 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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -686.512961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.512961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.512961 (E_RNA) where: Base-Base interactions energy: -466.645 where: short stacking energy: -208.870 Base-Backbone interact. energy: -0.240 local terms energy: -219.627511 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -62.092 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: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -629.079485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.079485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.079485 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -183.289 Base-Backbone interact. energy: -0.680 local terms energy: -204.178105 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -53.492 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -544.840233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.840233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.840233 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -156.243 Base-Backbone interact. energy: 2.040 local terms energy: -188.807682 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -40.885 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -523.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532043 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -146.913 Base-Backbone interact. energy: 0.767 local terms energy: -169.627547 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -28.309 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -418.539009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.539009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.539009 (E_RNA) where: Base-Base interactions energy: -251.826 where: short stacking energy: -128.452 Base-Backbone interact. energy: -1.168 local terms energy: -165.545227 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -24.274 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -200.872029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.872029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.872029 (E_RNA) where: Base-Base interactions energy: -80.220 where: short stacking energy: -71.299 Base-Backbone interact. energy: 0.724 local terms energy: -121.375183 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -834.958971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.958971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.958971 (E_RNA) where: Base-Base interactions energy: -577.264 where: short stacking energy: -260.301 Base-Backbone interact. energy: 0.127 local terms energy: -257.822129 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -790.984455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.984455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.984455 (E_RNA) where: Base-Base interactions energy: -545.035 where: short stacking energy: -244.000 Base-Backbone interact. energy: -1.402 local terms energy: -244.548165 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -72.043 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -737.708285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.708285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.708285 (E_RNA) where: Base-Base interactions energy: -504.329 where: short stacking energy: -211.965 Base-Backbone interact. energy: -1.463 local terms energy: -231.916522 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -713.764067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.764067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.764067 (E_RNA) where: Base-Base interactions energy: -500.948 where: short stacking energy: -200.553 Base-Backbone interact. energy: -0.579 local terms energy: -212.237506 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -662.073680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.073680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.073680 (E_RNA) where: Base-Base interactions energy: -457.217 where: short stacking energy: -179.887 Base-Backbone interact. energy: -0.796 local terms energy: -204.059924 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -605.168756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.168756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.168756 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -174.559 Base-Backbone interact. energy: -1.630 local terms energy: -189.506454 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -43.856 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -542.921624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.921624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.921624 (E_RNA) where: Base-Base interactions energy: -349.963 where: short stacking energy: -164.744 Base-Backbone interact. energy: -1.010 local terms energy: -191.947884 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -533.301012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.301012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301012 (E_RNA) where: Base-Base interactions energy: -358.155 where: short stacking energy: -159.253 Base-Backbone interact. energy: -1.167 local terms energy: -173.978411 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -27.361 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -455.846774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.846774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.846774 (E_RNA) where: Base-Base interactions energy: -273.694 where: short stacking energy: -138.447 Base-Backbone interact. energy: -1.134 local terms energy: -181.018459 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -34.498 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -205.625421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.625421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.625421 (E_RNA) where: Base-Base interactions energy: -79.069 where: short stacking energy: -60.621 Base-Backbone interact. energy: 1.051 local terms energy: -127.607295 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: 1.269 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -835.174458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.174458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.174458 (E_RNA) where: Base-Base interactions energy: -576.168 where: short stacking energy: -257.263 Base-Backbone interact. energy: 0.712 local terms energy: -259.719309 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -783.993225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.993225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.993225 (E_RNA) where: Base-Base interactions energy: -550.581 where: short stacking energy: -243.827 Base-Backbone interact. energy: 0.308 local terms energy: -233.719470 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -77.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -736.771185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.771185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.771185 (E_RNA) where: Base-Base interactions energy: -505.998 where: short stacking energy: -225.378 Base-Backbone interact. energy: -1.088 local terms energy: -229.685131 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -66.009 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -736.062229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.062229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.062229 (E_RNA) where: Base-Base interactions energy: -501.261 where: short stacking energy: -217.332 Base-Backbone interact. energy: -1.346 local terms energy: -233.455412 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -686.013207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.013207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.013207 (E_RNA) where: Base-Base interactions energy: -474.270 where: short stacking energy: -208.610 Base-Backbone interact. energy: -0.379 local terms energy: -211.364811 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -593.043936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.043936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043936 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -169.856 Base-Backbone interact. energy: 0.710 local terms energy: -210.646349 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -618.054191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.054191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.054191 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -178.798 Base-Backbone interact. energy: -1.392 local terms energy: -183.742513 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -531.522234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.522234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.522234 (E_RNA) where: Base-Base interactions energy: -357.613 where: short stacking energy: -168.504 Base-Backbone interact. energy: -1.437 local terms energy: -172.471938 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -386.446837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.446837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.446837 (E_RNA) where: Base-Base interactions energy: -214.819 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.877 local terms energy: -170.750051 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -24.215 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -209.889527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.889527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.889527 (E_RNA) where: Base-Base interactions energy: -64.969 where: short stacking energy: -57.080 Base-Backbone interact. energy: -0.221 local terms energy: -144.699650 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -15.489 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -836.077860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.077860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.077860 (E_RNA) where: Base-Base interactions energy: -588.089 where: short stacking energy: -252.298 Base-Backbone interact. energy: 1.369 local terms energy: -249.357682 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -75.175 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -807.192117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.192117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.192117 (E_RNA) where: Base-Base interactions energy: -549.283 where: short stacking energy: -259.616 Base-Backbone interact. energy: 0.910 local terms energy: -258.818873 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -74.784 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -725.527688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.527688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.527688 (E_RNA) where: Base-Base interactions energy: -497.976 where: short stacking energy: -210.792 Base-Backbone interact. energy: 1.725 local terms energy: -229.275808 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -54.438 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -736.515179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.515179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.515179 (E_RNA) where: Base-Base interactions energy: -508.633 where: short stacking energy: -220.705 Base-Backbone interact. energy: -1.252 local terms energy: -226.630062 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -67.161 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -676.920613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.920613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.920613 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -194.057 Base-Backbone interact. energy: -0.680 local terms energy: -228.031128 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -595.189158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.189158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189158 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -186.725 Base-Backbone interact. energy: 0.412 local terms energy: -201.790096 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -27.663 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -593.717381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.717381 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -161.565 Base-Backbone interact. energy: -1.439 local terms energy: -166.785558 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -36.191 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -535.776104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.776104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.776104 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -157.351 Base-Backbone interact. energy: 0.774 local terms energy: -177.233915 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -358.027080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.027080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.027080 (E_RNA) where: Base-Base interactions energy: -219.914 where: short stacking energy: -119.347 Base-Backbone interact. energy: 1.526 local terms energy: -139.638419 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -242.994611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.994611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.994611 (E_RNA) where: Base-Base interactions energy: -113.355 where: short stacking energy: -87.771 Base-Backbone interact. energy: 1.628 local terms energy: -131.267429 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -836.562435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.562435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.562435 (E_RNA) where: Base-Base interactions energy: -587.004 where: short stacking energy: -264.864 Base-Backbone interact. energy: -1.684 local terms energy: -247.875050 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -70.551 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -788.831576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.831576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.831576 (E_RNA) where: Base-Base interactions energy: -542.414 where: short stacking energy: -243.395 Base-Backbone interact. energy: -1.131 local terms energy: -245.285904 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -717.137475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.137475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.137475 (E_RNA) where: Base-Base interactions energy: -495.509 where: short stacking energy: -212.983 Base-Backbone interact. energy: -0.491 local terms energy: -221.136652 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -744.820213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.820213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.820213 (E_RNA) where: Base-Base interactions energy: -504.134 where: short stacking energy: -219.399 Base-Backbone interact. energy: -0.038 local terms energy: -240.648381 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -663.173088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.173088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.173088 (E_RNA) where: Base-Base interactions energy: -460.462 where: short stacking energy: -208.381 Base-Backbone interact. energy: -0.107 local terms energy: -202.603983 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -50.757 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -592.747595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.747595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747595 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -172.075 Base-Backbone interact. energy: -1.396 local terms energy: -198.376461 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -598.805994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805994 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -173.775 Base-Backbone interact. energy: 1.858 local terms energy: -183.335453 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -523.164660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.164660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.164660 (E_RNA) where: Base-Base interactions energy: -349.258 where: short stacking energy: -158.422 Base-Backbone interact. energy: 0.285 local terms energy: -174.192073 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -34.533 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -343.570881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.570881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.570881 (E_RNA) where: Base-Base interactions energy: -203.778 where: short stacking energy: -122.389 Base-Backbone interact. energy: 0.197 local terms energy: -139.990302 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -223.373687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.373687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.373687 (E_RNA) where: Base-Base interactions energy: -94.664 where: short stacking energy: -64.384 Base-Backbone interact. energy: 0.411 local terms energy: -129.120923 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -837.652439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.652439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.652439 (E_RNA) where: Base-Base interactions energy: -581.965 where: short stacking energy: -253.958 Base-Backbone interact. energy: -0.090 local terms energy: -255.597185 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -74.553 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: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -787.761479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.761479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.761479 (E_RNA) where: Base-Base interactions energy: -537.627 where: short stacking energy: -250.462 Base-Backbone interact. energy: -0.814 local terms energy: -249.320149 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -758.748236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.748236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.748236 (E_RNA) where: Base-Base interactions energy: -521.544 where: short stacking energy: -229.178 Base-Backbone interact. energy: 0.318 local terms energy: -237.521565 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -707.699875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.699875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.699875 (E_RNA) where: Base-Base interactions energy: -483.617 where: short stacking energy: -206.934 Base-Backbone interact. energy: 0.437 local terms energy: -224.520095 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -672.856009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.856009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.856009 (E_RNA) where: Base-Base interactions energy: -461.942 where: short stacking energy: -203.127 Base-Backbone interact. energy: 1.431 local terms energy: -212.345643 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -631.243348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.243348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243348 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -191.964 Base-Backbone interact. energy: 0.111 local terms energy: -218.987039 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -56.658 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: 352 Temperature: 1.200000 Total energy: -596.091507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.091507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091507 (E_RNA) where: Base-Base interactions energy: -415.831 where: short stacking energy: -195.100 Base-Backbone interact. energy: -0.560 local terms energy: -179.700383 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -523.461129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.461129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.461129 (E_RNA) where: Base-Base interactions energy: -344.676 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.448 local terms energy: -178.336304 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -338.449692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.449692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.449692 (E_RNA) where: Base-Base interactions energy: -193.601 where: short stacking energy: -110.698 Base-Backbone interact. energy: -0.237 local terms energy: -144.612097 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -226.079106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.079106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.079106 (E_RNA) where: Base-Base interactions energy: -115.716 where: short stacking energy: -72.819 Base-Backbone interact. energy: 1.271 local terms energy: -111.633755 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: 2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -824.216455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.216455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.216455 (E_RNA) where: Base-Base interactions energy: -581.802 where: short stacking energy: -252.142 Base-Backbone interact. energy: -0.397 local terms energy: -242.016547 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -71.453 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -796.095606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.095606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.095606 (E_RNA) where: Base-Base interactions energy: -561.340 where: short stacking energy: -246.953 Base-Backbone interact. energy: -0.343 local terms energy: -234.412078 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -757.245105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.245105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.245105 (E_RNA) where: Base-Base interactions energy: -508.896 where: short stacking energy: -224.603 Base-Backbone interact. energy: -0.982 local terms energy: -247.367373 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -67.390 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: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -708.070905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.070905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.070905 (E_RNA) where: Base-Base interactions energy: -503.158 where: short stacking energy: -222.728 Base-Backbone interact. energy: -0.727 local terms energy: -204.186555 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -670.734958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.734958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.734958 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -205.784 Base-Backbone interact. energy: 0.562 local terms energy: -208.862823 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -627.299527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.299527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.299527 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -190.706 Base-Backbone interact. energy: -1.348 local terms energy: -207.753957 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -572.812124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.812124 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.399 local terms energy: -174.019023 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -19.702 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: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -551.220602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.220602 (E_RNA) where: Base-Base interactions energy: -357.538 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.080 local terms energy: -193.602490 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -29.868 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -341.589715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.589715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.589715 (E_RNA) where: Base-Base interactions energy: -200.097 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.821 local terms energy: -140.672083 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -20.946 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: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -196.122651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.122651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.122651 (E_RNA) where: Base-Base interactions energy: -85.893 where: short stacking energy: -63.070 Base-Backbone interact. energy: -1.553 local terms energy: -108.676314 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: 2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -831.408215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.408215 (E_RNA) where: Base-Base interactions energy: -582.346 where: short stacking energy: -252.537 Base-Backbone interact. energy: -0.980 local terms energy: -248.082380 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -70.877 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -797.931203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.931203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.931203 (E_RNA) where: Base-Base interactions energy: -554.039 where: short stacking energy: -242.759 Base-Backbone interact. energy: -0.637 local terms energy: -243.255419 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -735.184680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.184680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.184680 (E_RNA) where: Base-Base interactions energy: -507.544 where: short stacking energy: -222.555 Base-Backbone interact. energy: -0.830 local terms energy: -226.811249 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -62.602 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -740.992796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.992796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.992796 (E_RNA) where: Base-Base interactions energy: -501.138 where: short stacking energy: -219.388 Base-Backbone interact. energy: 0.385 local terms energy: -240.240027 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -654.338889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.338889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.338889 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -203.342 Base-Backbone interact. energy: 1.338 local terms energy: -220.161173 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -632.281495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.281495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.281495 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -186.336 Base-Backbone interact. energy: -0.101 local terms energy: -216.708566 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -608.632867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.632867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.632867 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -177.695 Base-Backbone interact. energy: 0.695 local terms energy: -181.119715 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -533.860636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.860636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860636 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -151.656 Base-Backbone interact. energy: 0.119 local terms energy: -177.466363 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -28.379 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -341.994621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.994621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.994621 (E_RNA) where: Base-Base interactions energy: -205.113 where: short stacking energy: -107.534 Base-Backbone interact. energy: 2.231 local terms energy: -139.112741 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -195.284966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.284966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.284966 (E_RNA) where: Base-Base interactions energy: -80.344 where: short stacking energy: -65.285 Base-Backbone interact. energy: 0.560 local terms energy: -115.501283 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -846.747805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.747805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.747805 (E_RNA) where: Base-Base interactions energy: -602.233 where: short stacking energy: -262.273 Base-Backbone interact. energy: -0.298 local terms energy: -244.216312 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -737.633245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.633245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.633245 (E_RNA) where: Base-Base interactions energy: -508.881 where: short stacking energy: -218.001 Base-Backbone interact. energy: -1.018 local terms energy: -227.734388 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -802.122722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.122722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.122722 (E_RNA) where: Base-Base interactions energy: -541.795 where: short stacking energy: -253.679 Base-Backbone interact. energy: -2.398 local terms energy: -257.929709 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -77.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -756.898835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.898835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.898835 (E_RNA) where: Base-Base interactions energy: -521.533 where: short stacking energy: -238.918 Base-Backbone interact. energy: -0.839 local terms energy: -234.526873 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -638.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.594762 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -182.148 Base-Backbone interact. energy: -0.880 local terms energy: -209.140716 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -647.297872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.297872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.297872 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -186.327 Base-Backbone interact. energy: 0.731 local terms energy: -198.524443 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -572.020982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020982 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -154.295 Base-Backbone interact. energy: -1.563 local terms energy: -183.757702 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -519.305766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.305766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.305766 (E_RNA) where: Base-Base interactions energy: -360.284 where: short stacking energy: -151.773 Base-Backbone interact. energy: 0.211 local terms energy: -159.232530 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -340.196879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.196879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.196879 (E_RNA) where: Base-Base interactions energy: -196.158 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.951 local terms energy: -143.088407 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -9.793 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -204.128942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.128942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.128942 (E_RNA) where: Base-Base interactions energy: -78.243 where: short stacking energy: -70.382 Base-Backbone interact. energy: 0.720 local terms energy: -126.605688 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -24.922 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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -839.903878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.903878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.903878 (E_RNA) where: Base-Base interactions energy: -587.533 where: short stacking energy: -259.358 Base-Backbone interact. energy: -0.704 local terms energy: -251.667183 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -74.027 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: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -748.995612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.995612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.995612 (E_RNA) where: Base-Base interactions energy: -520.017 where: short stacking energy: -219.167 Base-Backbone interact. energy: -0.944 local terms energy: -228.034765 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -57.523 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -788.662091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.662091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.662091 (E_RNA) where: Base-Base interactions energy: -552.731 where: short stacking energy: -244.685 Base-Backbone interact. energy: -0.459 local terms energy: -235.472266 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -71.606 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -756.742722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.742722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.742722 (E_RNA) where: Base-Base interactions energy: -526.227 where: short stacking energy: -231.710 Base-Backbone interact. energy: -0.308 local terms energy: -230.207853 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -649.588028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.588028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.588028 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -178.493 Base-Backbone interact. energy: -1.113 local terms energy: -218.328967 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -56.713 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -604.311294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311294 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.281 local terms energy: -216.376347 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -543.115046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115046 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -164.176 Base-Backbone interact. energy: 2.727 local terms energy: -184.805328 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -38.975 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -518.764348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.764348 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.447 local terms energy: -180.114585 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -352.023505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.023505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.023505 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.329 local terms energy: -134.908487 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -204.167763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.167763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.167763 (E_RNA) where: Base-Base interactions energy: -95.480 where: short stacking energy: -70.673 Base-Backbone interact. energy: 1.493 local terms energy: -110.180126 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: 6.227 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -831.450755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.450755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.450755 (E_RNA) where: Base-Base interactions energy: -586.910 where: short stacking energy: -245.961 Base-Backbone interact. energy: -0.907 local terms energy: -243.634596 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -74.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -787.700422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.700422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.700422 (E_RNA) where: Base-Base interactions energy: -558.920 where: short stacking energy: -241.048 Base-Backbone interact. energy: -0.188 local terms energy: -228.591883 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -730.444608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.444608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.444608 (E_RNA) where: Base-Base interactions energy: -510.286 where: short stacking energy: -219.789 Base-Backbone interact. energy: -1.294 local terms energy: -218.864635 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -53.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -740.183405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.183405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.183405 (E_RNA) where: Base-Base interactions energy: -521.024 where: short stacking energy: -232.557 Base-Backbone interact. energy: -0.614 local terms energy: -218.546386 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -666.740708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.740708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.740708 (E_RNA) where: Base-Base interactions energy: -451.579 where: short stacking energy: -225.379 Base-Backbone interact. energy: -0.031 local terms energy: -215.130508 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -64.155 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: 357 Temperature: 1.150000 Total energy: -589.360143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.360143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360143 (E_RNA) where: Base-Base interactions energy: -381.470 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.687 local terms energy: -207.202940 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -572.133114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133114 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -169.959 Base-Backbone interact. energy: -1.317 local terms energy: -177.231629 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -42.180 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -513.840107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.840107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840107 (E_RNA) where: Base-Base interactions energy: -345.259 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.840 local terms energy: -167.741230 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -321.382157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.382157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.382157 (E_RNA) where: Base-Base interactions energy: -171.589 where: short stacking energy: -88.876 Base-Backbone interact. energy: 2.517 local terms energy: -152.310083 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -12.322 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -198.186115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.186115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.186115 (E_RNA) where: Base-Base interactions energy: -82.547 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.210 local terms energy: -115.428877 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: 2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -832.065487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.065487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.065487 (E_RNA) where: Base-Base interactions energy: -568.630 where: short stacking energy: -248.694 Base-Backbone interact. energy: 0.022 local terms energy: -263.457904 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -71.944 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -810.083777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.083777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.083777 (E_RNA) where: Base-Base interactions energy: -565.754 where: short stacking energy: -245.350 Base-Backbone interact. energy: -0.956 local terms energy: -243.374212 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -72.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -752.170232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.170232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.170232 (E_RNA) where: Base-Base interactions energy: -505.265 where: short stacking energy: -227.957 Base-Backbone interact. energy: -1.123 local terms energy: -245.781698 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -65.262 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -688.230849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.230849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.230849 (E_RNA) where: Base-Base interactions energy: -471.048 where: short stacking energy: -198.882 Base-Backbone interact. energy: -1.206 local terms energy: -215.976686 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -50.600 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -682.810205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.810205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.810205 (E_RNA) where: Base-Base interactions energy: -457.285 where: short stacking energy: -219.413 Base-Backbone interact. energy: -0.156 local terms energy: -225.369284 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -62.615 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -622.575067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.575067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.575067 (E_RNA) where: Base-Base interactions energy: -446.457 where: short stacking energy: -194.523 Base-Backbone interact. energy: 0.602 local terms energy: -176.720066 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -582.775419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775419 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -183.773 Base-Backbone interact. energy: 0.775 local terms energy: -179.897959 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -42.910 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: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -523.648529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.648529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648529 (E_RNA) where: Base-Base interactions energy: -342.221 where: short stacking energy: -146.718 Base-Backbone interact. energy: 0.375 local terms energy: -181.802705 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -361.259633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.259633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.259633 (E_RNA) where: Base-Base interactions energy: -212.895 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.601 local terms energy: -147.763797 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -188.635680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.635680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.635680 (E_RNA) where: Base-Base interactions energy: -68.156 where: short stacking energy: -61.252 Base-Backbone interact. energy: 0.631 local terms energy: -121.110057 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: 5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -840.898820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.898820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.898820 (E_RNA) where: Base-Base interactions energy: -577.170 where: short stacking energy: -260.306 Base-Backbone interact. energy: -1.193 local terms energy: -262.535879 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -72.959 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -798.314172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.314172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.314172 (E_RNA) where: Base-Base interactions energy: -556.800 where: short stacking energy: -241.070 Base-Backbone interact. energy: -0.473 local terms energy: -241.040790 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -747.353990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.353990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.353990 (E_RNA) where: Base-Base interactions energy: -503.074 where: short stacking energy: -226.448 Base-Backbone interact. energy: -0.085 local terms energy: -244.194370 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -688.698282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.698282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.698282 (E_RNA) where: Base-Base interactions energy: -483.448 where: short stacking energy: -220.111 Base-Backbone interact. energy: -0.276 local terms energy: -204.974917 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -60.933 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: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -701.942345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.942345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.942345 (E_RNA) where: Base-Base interactions energy: -488.796 where: short stacking energy: -204.128 Base-Backbone interact. energy: -0.073 local terms energy: -213.072734 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -611.458147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.458147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.458147 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.163 local terms energy: -187.523606 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -560.728838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728838 (E_RNA) where: Base-Base interactions energy: -387.703 where: short stacking energy: -171.026 Base-Backbone interact. energy: -1.416 local terms energy: -171.610639 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -41.337 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -528.648912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648912 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -152.873 Base-Backbone interact. energy: -1.722 local terms energy: -180.104937 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -350.636138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.636138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.636138 (E_RNA) where: Base-Base interactions energy: -211.613 where: short stacking energy: -94.899 Base-Backbone interact. energy: 0.936 local terms energy: -139.959224 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -211.923443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.923443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.923443 (E_RNA) where: Base-Base interactions energy: -71.617 where: short stacking energy: -58.993 Base-Backbone interact. energy: -0.414 local terms energy: -139.892428 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.843 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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -798.494702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.494702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.494702 (E_RNA) where: Base-Base interactions energy: -547.846 where: short stacking energy: -253.374 Base-Backbone interact. energy: -1.035 local terms energy: -249.613062 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -74.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -828.850572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.850572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.850572 (E_RNA) where: Base-Base interactions energy: -574.097 where: short stacking energy: -246.080 Base-Backbone interact. energy: -0.502 local terms energy: -254.251781 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -74.632 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -732.806238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.806238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.806238 (E_RNA) where: Base-Base interactions energy: -501.579 where: short stacking energy: -216.438 Base-Backbone interact. energy: -0.703 local terms energy: -230.524255 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -59.282 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -695.882670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.882670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.882670 (E_RNA) where: Base-Base interactions energy: -460.145 where: short stacking energy: -209.574 Base-Backbone interact. energy: -2.693 local terms energy: -233.044872 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -61.924 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -703.501733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.501733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.501733 (E_RNA) where: Base-Base interactions energy: -489.328 where: short stacking energy: -212.543 Base-Backbone interact. energy: -0.339 local terms energy: -213.834849 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -624.454586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.454586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.454586 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -176.717 Base-Backbone interact. energy: -0.255 local terms energy: -201.059063 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -41.678 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -568.589914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589914 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -184.694 Base-Backbone interact. energy: -1.458 local terms energy: -174.324180 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -523.378309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.378309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.378309 (E_RNA) where: Base-Base interactions energy: -364.342 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.992 local terms energy: -158.043898 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -35.063 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -383.401259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.401259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.401259 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -117.758 Base-Backbone interact. energy: -1.011 local terms energy: -145.128514 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -9.371 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -218.792745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.792745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792745 (E_RNA) where: Base-Base interactions energy: -93.402 where: short stacking energy: -45.154 Base-Backbone interact. energy: 5.104 local terms energy: -130.494818 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: 4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -807.930475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.930475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.930475 (E_RNA) where: Base-Base interactions energy: -558.185 where: short stacking energy: -249.671 Base-Backbone interact. energy: 0.403 local terms energy: -250.148780 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -829.929520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.929520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.929520 (E_RNA) where: Base-Base interactions energy: -592.310 where: short stacking energy: -254.752 Base-Backbone interact. energy: -1.570 local terms energy: -236.049123 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -74.185 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: 361 Temperature: 1.000000 Total energy: -750.919203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.919203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.919203 (E_RNA) where: Base-Base interactions energy: -514.722 where: short stacking energy: -214.802 Base-Backbone interact. energy: 1.322 local terms energy: -237.519434 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -65.101 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -721.236986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.236986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.236986 (E_RNA) where: Base-Base interactions energy: -502.289 where: short stacking energy: -221.661 Base-Backbone interact. energy: -0.598 local terms energy: -218.350729 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -60.963 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -687.228793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.228793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.228793 (E_RNA) where: Base-Base interactions energy: -483.591 where: short stacking energy: -208.138 Base-Backbone interact. energy: 0.965 local terms energy: -204.602871 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -627.761694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.761694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.761694 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -205.634 Base-Backbone interact. energy: -0.256 local terms energy: -188.324809 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -561.819511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.819511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.819511 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.453 local terms energy: -186.871903 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -43.263 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: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -515.074649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074649 (E_RNA) where: Base-Base interactions energy: -360.172 where: short stacking energy: -152.720 Base-Backbone interact. energy: -2.086 local terms energy: -152.816075 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -389.533398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.533398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.533398 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -114.799 Base-Backbone interact. energy: -1.150 local terms energy: -160.085375 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -19.247 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -258.966484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.966484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.966484 (E_RNA) where: Base-Base interactions energy: -115.824 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.268 local terms energy: -142.874482 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -843.526330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.526330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.526330 (E_RNA) where: Base-Base interactions energy: -582.741 where: short stacking energy: -247.847 Base-Backbone interact. energy: 0.855 local terms energy: -261.640214 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -71.274 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: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -804.004925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.004925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.004925 (E_RNA) where: Base-Base interactions energy: -553.410 where: short stacking energy: -241.635 Base-Backbone interact. energy: -2.453 local terms energy: -248.141304 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -74.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -721.910456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.910456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.910456 (E_RNA) where: Base-Base interactions energy: -476.842 where: short stacking energy: -213.293 Base-Backbone interact. energy: -0.074 local terms energy: -244.994637 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -63.356 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: 362 Temperature: 1.050000 Total energy: -722.927224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.927224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.927224 (E_RNA) where: Base-Base interactions energy: -495.544 where: short stacking energy: -210.822 Base-Backbone interact. energy: -0.031 local terms energy: -227.352700 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -695.585319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.585319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.585319 (E_RNA) where: Base-Base interactions energy: -473.304 where: short stacking energy: -215.138 Base-Backbone interact. energy: 0.652 local terms energy: -222.933270 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -64.045 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -592.356713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356713 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -178.715 Base-Backbone interact. energy: 1.434 local terms energy: -199.793612 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -552.186953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.186953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186953 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.707 local terms energy: -176.008423 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -30.724 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -493.176679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.176679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.176679 (E_RNA) where: Base-Base interactions energy: -319.073 where: short stacking energy: -154.411 Base-Backbone interact. energy: 0.373 local terms energy: -174.477083 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -30.129 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: 362 Temperature: 1.300000 Total energy: -390.163827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.163827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.163827 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.698 local terms energy: -153.010143 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -15.043 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: 362 Temperature: 1.350000 Total energy: -288.913666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.913666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.913666 (E_RNA) where: Base-Base interactions energy: -167.445 where: short stacking energy: -81.570 Base-Backbone interact. energy: 6.145 local terms energy: -127.614061 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -831.566720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.566720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.566720 (E_RNA) where: Base-Base interactions energy: -592.528 where: short stacking energy: -256.307 Base-Backbone interact. energy: 2.566 local terms energy: -241.604707 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -69.934 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -775.867631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.867631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.867631 (E_RNA) where: Base-Base interactions energy: -538.640 where: short stacking energy: -243.675 Base-Backbone interact. energy: -0.793 local terms energy: -236.435267 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -70.420 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -715.138770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.138770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.138770 (E_RNA) where: Base-Base interactions energy: -481.062 where: short stacking energy: -212.616 Base-Backbone interact. energy: -0.192 local terms energy: -233.884993 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -718.813759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.813759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.813759 (E_RNA) where: Base-Base interactions energy: -496.920 where: short stacking energy: -211.727 Base-Backbone interact. energy: -0.560 local terms energy: -221.334160 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -708.158316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.158316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.158316 (E_RNA) where: Base-Base interactions energy: -493.111 where: short stacking energy: -215.785 Base-Backbone interact. energy: -1.739 local terms energy: -213.307945 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -612.379970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.379970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.379970 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.442 local terms energy: -210.135346 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -48.346 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -522.001014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.001014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.001014 (E_RNA) where: Base-Base interactions energy: -344.525 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.668 local terms energy: -176.808196 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -510.899090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.899090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.899090 (E_RNA) where: Base-Base interactions energy: -326.342 where: short stacking energy: -145.904 Base-Backbone interact. energy: -1.209 local terms energy: -183.347779 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -31.314 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -421.202227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.202227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.202227 (E_RNA) where: Base-Base interactions energy: -258.063 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.172 local terms energy: -162.967608 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -18.289 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -260.256919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.256919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.256919 (E_RNA) where: Base-Base interactions energy: -139.552 where: short stacking energy: -81.674 Base-Backbone interact. energy: 0.252 local terms energy: -120.957351 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -835.842924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.842924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.842924 (E_RNA) where: Base-Base interactions energy: -577.988 where: short stacking energy: -259.222 Base-Backbone interact. energy: -0.467 local terms energy: -257.387865 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -70.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -786.292819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.292819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.292819 (E_RNA) where: Base-Base interactions energy: -542.430 where: short stacking energy: -243.352 Base-Backbone interact. energy: -0.935 local terms energy: -242.927965 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -71.750 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: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -723.336718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.336718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.336718 (E_RNA) where: Base-Base interactions energy: -501.241 where: short stacking energy: -227.391 Base-Backbone interact. energy: -0.089 local terms energy: -222.006898 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -62.956 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -703.482249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.482249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.482249 (E_RNA) where: Base-Base interactions energy: -473.158 where: short stacking energy: -207.480 Base-Backbone interact. energy: 0.344 local terms energy: -230.668533 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -63.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -703.622583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.622583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.622583 (E_RNA) where: Base-Base interactions energy: -486.704 where: short stacking energy: -204.833 Base-Backbone interact. energy: 0.034 local terms energy: -216.951956 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -613.955612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.955612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.955612 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -180.007 Base-Backbone interact. energy: -1.128 local terms energy: -194.487741 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -552.407616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407616 (E_RNA) where: Base-Base interactions energy: -357.050 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.364 local terms energy: -194.993510 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -38.752 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: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -567.284431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.284431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284431 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -151.945 Base-Backbone interact. energy: 3.486 local terms energy: -202.516654 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -417.649931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.649931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.649931 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.535 local terms energy: -169.556735 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -24.629 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -277.226130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.226130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.226130 (E_RNA) where: Base-Base interactions energy: -154.899 where: short stacking energy: -85.578 Base-Backbone interact. energy: -1.337 local terms energy: -120.990198 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -10.591 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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -837.069502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.069502 (E_RNA) where: Base-Base interactions energy: -579.341 where: short stacking energy: -248.903 Base-Backbone interact. energy: -0.475 local terms energy: -257.253615 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -67.517 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -794.243861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.243861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.243861 (E_RNA) where: Base-Base interactions energy: -551.371 where: short stacking energy: -236.230 Base-Backbone interact. energy: -0.495 local terms energy: -242.378180 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -69.639 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -745.366764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.366764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.366764 (E_RNA) where: Base-Base interactions energy: -509.921 where: short stacking energy: -234.699 Base-Backbone interact. energy: -0.471 local terms energy: -234.974926 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -64.569 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -727.018116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.018116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.018116 (E_RNA) where: Base-Base interactions energy: -517.603 where: short stacking energy: -214.102 Base-Backbone interact. energy: -1.072 local terms energy: -208.343312 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -54.531 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -697.296638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.296638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.296638 (E_RNA) where: Base-Base interactions energy: -469.032 where: short stacking energy: -214.607 Base-Backbone interact. energy: -1.811 local terms energy: -226.453709 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -638.888524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.888524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.888524 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -186.569 Base-Backbone interact. energy: 2.036 local terms energy: -205.272100 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -535.081795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.081795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.081795 (E_RNA) where: Base-Base interactions energy: -361.150 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.799 local terms energy: -173.132676 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -27.082 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -511.949633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949633 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.642 local terms energy: -175.834283 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -377.657579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.657579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.657579 (E_RNA) where: Base-Base interactions energy: -221.752 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.995 local terms energy: -154.910712 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -261.367013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.367013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.367013 (E_RNA) where: Base-Base interactions energy: -126.809 where: short stacking energy: -67.186 Base-Backbone interact. energy: -1.760 local terms energy: -132.797983 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -803.435238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.435238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.435238 (E_RNA) where: Base-Base interactions energy: -562.567 where: short stacking energy: -242.749 Base-Backbone interact. energy: -1.311 local terms energy: -239.557128 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -73.746 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -812.433007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.433007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.433007 (E_RNA) where: Base-Base interactions energy: -568.609 where: short stacking energy: -253.945 Base-Backbone interact. energy: -0.439 local terms energy: -243.385425 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -74.220 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -746.827447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.827447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.827447 (E_RNA) where: Base-Base interactions energy: -516.215 where: short stacking energy: -230.105 Base-Backbone interact. energy: -1.620 local terms energy: -228.991573 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -733.474468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.474468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.474468 (E_RNA) where: Base-Base interactions energy: -524.670 where: short stacking energy: -246.246 Base-Backbone interact. energy: -0.658 local terms energy: -208.145904 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -678.483813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.483813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.483813 (E_RNA) where: Base-Base interactions energy: -455.700 where: short stacking energy: -203.667 Base-Backbone interact. energy: -2.159 local terms energy: -220.624566 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -626.264202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.264202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.264202 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.080 local terms energy: -193.382640 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -41.587 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -565.184131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.184131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.184131 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -163.707 Base-Backbone interact. energy: 1.515 local terms energy: -186.848151 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -510.827925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.827925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827925 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -154.471 Base-Backbone interact. energy: 2.191 local terms energy: -177.350095 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -346.256362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.256362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.256362 (E_RNA) where: Base-Base interactions energy: -205.525 where: short stacking energy: -99.674 Base-Backbone interact. energy: 4.314 local terms energy: -145.046358 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -254.413883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.413883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.413883 (E_RNA) where: Base-Base interactions energy: -126.996 where: short stacking energy: -75.897 Base-Backbone interact. energy: 4.873 local terms energy: -132.290065 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -804.245138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.245138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.245138 (E_RNA) where: Base-Base interactions energy: -552.011 where: short stacking energy: -236.841 Base-Backbone interact. energy: -0.711 local terms energy: -251.523411 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -815.969352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.969352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.969352 (E_RNA) where: Base-Base interactions energy: -570.626 where: short stacking energy: -254.443 Base-Backbone interact. energy: -1.373 local terms energy: -243.970872 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -767.571186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.571186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.571186 (E_RNA) where: Base-Base interactions energy: -517.016 where: short stacking energy: -226.802 Base-Backbone interact. energy: -2.278 local terms energy: -248.277681 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -70.800 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -729.980686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.980686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.980686 (E_RNA) where: Base-Base interactions energy: -500.087 where: short stacking energy: -213.717 Base-Backbone interact. energy: -0.366 local terms energy: -229.527705 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -720.725162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.725162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.725162 (E_RNA) where: Base-Base interactions energy: -509.188 where: short stacking energy: -226.491 Base-Backbone interact. energy: -0.526 local terms energy: -211.011326 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -621.697072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.697072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.697072 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -179.005 Base-Backbone interact. energy: -0.470 local terms energy: -179.317455 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -38.107 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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -564.234728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234728 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.259 local terms energy: -201.716303 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -508.693003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.693003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.693003 (E_RNA) where: Base-Base interactions energy: -333.334 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.249 local terms energy: -175.109595 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -381.257576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.257576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.257576 (E_RNA) where: Base-Base interactions energy: -221.148 where: short stacking energy: -112.693 Base-Backbone interact. energy: -2.116 local terms energy: -157.993279 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -280.120735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.120735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.120735 (E_RNA) where: Base-Base interactions energy: -151.528 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.323 local terms energy: -128.270364 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -823.159255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.159255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.159255 (E_RNA) where: Base-Base interactions energy: -573.058 where: short stacking energy: -244.199 Base-Backbone interact. energy: -0.425 local terms energy: -249.676254 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -832.585760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.585760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.585760 (E_RNA) where: Base-Base interactions energy: -586.261 where: short stacking energy: -249.709 Base-Backbone interact. energy: -0.204 local terms energy: -246.120767 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -67.184 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: 368 Temperature: 1.000000 Total energy: -753.152447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.152447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.152447 (E_RNA) where: Base-Base interactions energy: -528.374 where: short stacking energy: -237.442 Base-Backbone interact. energy: -1.680 local terms energy: -223.098143 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -684.518947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.518947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.518947 (E_RNA) where: Base-Base interactions energy: -464.577 where: short stacking energy: -206.493 Base-Backbone interact. energy: 0.512 local terms energy: -220.453680 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -64.795 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -666.924413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.924413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.924413 (E_RNA) where: Base-Base interactions energy: -454.898 where: short stacking energy: -204.202 Base-Backbone interact. energy: -1.061 local terms energy: -210.965238 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -32.580 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -677.210263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.210263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.210263 (E_RNA) where: Base-Base interactions energy: -468.922 where: short stacking energy: -210.065 Base-Backbone interact. energy: -1.029 local terms energy: -207.259089 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -587.594530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594530 (E_RNA) where: Base-Base interactions energy: -386.125 where: short stacking energy: -190.419 Base-Backbone interact. energy: -0.478 local terms energy: -200.991162 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -525.928652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.928652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.928652 (E_RNA) where: Base-Base interactions energy: -345.229 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.251 local terms energy: -180.448448 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -394.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.395639 (E_RNA) where: Base-Base interactions energy: -241.746 where: short stacking energy: -120.992 Base-Backbone interact. energy: -1.336 local terms energy: -151.313738 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -341.209354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.209354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.209354 (E_RNA) where: Base-Base interactions energy: -196.336 where: short stacking energy: -98.279 Base-Backbone interact. energy: -1.365 local terms energy: -143.507790 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -31.370 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -808.376500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.376500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.376500 (E_RNA) where: Base-Base interactions energy: -555.606 where: short stacking energy: -258.700 Base-Backbone interact. energy: -1.032 local terms energy: -251.738300 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -79.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -807.016583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.016583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.016583 (E_RNA) where: Base-Base interactions energy: -573.427 where: short stacking energy: -238.363 Base-Backbone interact. energy: 2.206 local terms energy: -235.795527 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -742.694798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.694798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.694798 (E_RNA) where: Base-Base interactions energy: -528.083 where: short stacking energy: -218.097 Base-Backbone interact. energy: -1.066 local terms energy: -213.546066 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -63.010 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -675.191056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.191056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.191056 (E_RNA) where: Base-Base interactions energy: -463.446 where: short stacking energy: -220.031 Base-Backbone interact. energy: -0.724 local terms energy: -211.021199 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -683.979128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.979128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.979128 (E_RNA) where: Base-Base interactions energy: -464.610 where: short stacking energy: -221.596 Base-Backbone interact. energy: -0.233 local terms energy: -219.135540 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -65.186 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: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -677.562436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.562436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.562436 (E_RNA) where: Base-Base interactions energy: -481.557 where: short stacking energy: -212.148 Base-Backbone interact. energy: 1.767 local terms energy: -197.771797 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -545.379488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.379488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.379488 (E_RNA) where: Base-Base interactions energy: -365.629 where: short stacking energy: -166.310 Base-Backbone interact. energy: -1.995 local terms energy: -177.755547 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -39.191 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: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -535.720210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.720210 (E_RNA) where: Base-Base interactions energy: -364.040 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.364 local terms energy: -171.315771 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -42.629 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -418.629042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.629042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.629042 (E_RNA) where: Base-Base interactions energy: -253.239 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.745 local terms energy: -164.645206 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -26.004 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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -344.796044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.796044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.796044 (E_RNA) where: Base-Base interactions energy: -183.626 where: short stacking energy: -98.018 Base-Backbone interact. energy: 1.341 local terms energy: -162.510338 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -10.773 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -816.506773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.506773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.506773 (E_RNA) where: Base-Base interactions energy: -565.849 where: short stacking energy: -248.771 Base-Backbone interact. energy: -0.871 local terms energy: -249.787389 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -75.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -806.746394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.746394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.746394 (E_RNA) where: Base-Base interactions energy: -562.098 where: short stacking energy: -242.164 Base-Backbone interact. energy: -0.101 local terms energy: -244.546565 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -67.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -756.153738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.153738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.153738 (E_RNA) where: Base-Base interactions energy: -526.895 where: short stacking energy: -225.906 Base-Backbone interact. energy: -0.423 local terms energy: -228.834901 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -668.520488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.520488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.520488 (E_RNA) where: Base-Base interactions energy: -450.394 where: short stacking energy: -205.229 Base-Backbone interact. energy: -0.482 local terms energy: -217.644050 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -685.518292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.518292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.518292 (E_RNA) where: Base-Base interactions energy: -477.864 where: short stacking energy: -215.431 Base-Backbone interact. energy: -0.041 local terms energy: -207.613694 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -60.682 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -655.010414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.010414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.010414 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -205.287 Base-Backbone interact. energy: 0.854 local terms energy: -218.129617 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -574.423489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.423489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.423489 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.345 local terms energy: -188.510272 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -532.156076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.156076 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.408 local terms energy: -169.594248 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -362.971937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.971937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.971937 (E_RNA) where: Base-Base interactions energy: -205.271 where: short stacking energy: -98.284 Base-Backbone interact. energy: -3.712 local terms energy: -153.989136 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -9.874 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: 370 Temperature: 1.350000 Total energy: -441.769846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.769846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.769846 (E_RNA) where: Base-Base interactions energy: -305.126 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.557 local terms energy: -136.086933 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -809.299667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.299667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.299667 (E_RNA) where: Base-Base interactions energy: -559.211 where: short stacking energy: -251.177 Base-Backbone interact. energy: -1.632 local terms energy: -248.456365 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -77.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -814.161723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.161723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.161723 (E_RNA) where: Base-Base interactions energy: -575.145 where: short stacking energy: -253.549 Base-Backbone interact. energy: 0.182 local terms energy: -239.198895 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -749.913992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.913992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.913992 (E_RNA) where: Base-Base interactions energy: -530.449 where: short stacking energy: -223.376 Base-Backbone interact. energy: 0.721 local terms energy: -220.186284 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -715.074494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.074494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.074494 (E_RNA) where: Base-Base interactions energy: -495.231 where: short stacking energy: -209.715 Base-Backbone interact. energy: -1.265 local terms energy: -218.578634 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -638.101320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.101320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.101320 (E_RNA) where: Base-Base interactions energy: -453.123 where: short stacking energy: -178.501 Base-Backbone interact. energy: 4.282 local terms energy: -189.260286 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -46.780 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -639.197467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.197467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.197467 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -188.265 Base-Backbone interact. energy: 0.130 local terms energy: -202.155222 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -51.627 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -543.194556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194556 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.526 local terms energy: -180.715509 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -550.914064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.914064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.914064 (E_RNA) where: Base-Base interactions energy: -379.990 where: short stacking energy: -168.375 Base-Backbone interact. energy: 2.186 local terms energy: -173.110843 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -39.310 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -338.636090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.636090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.636090 (E_RNA) where: Base-Base interactions energy: -195.691 where: short stacking energy: -101.166 Base-Backbone interact. energy: 0.360 local terms energy: -143.304669 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -21.040 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -417.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.936734 (E_RNA) where: Base-Base interactions energy: -274.263 where: short stacking energy: -115.739 Base-Backbone interact. energy: 1.980 local terms energy: -145.653608 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -833.358147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.358147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.358147 (E_RNA) where: Base-Base interactions energy: -594.132 where: short stacking energy: -256.455 Base-Backbone interact. energy: -1.390 local terms energy: -237.836386 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -789.827331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.827331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.827331 (E_RNA) where: Base-Base interactions energy: -547.670 where: short stacking energy: -242.792 Base-Backbone interact. energy: 0.483 local terms energy: -242.640948 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -76.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -758.791450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.791450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.791450 (E_RNA) where: Base-Base interactions energy: -532.654 where: short stacking energy: -243.139 Base-Backbone interact. energy: -0.031 local terms energy: -226.106246 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -68.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -712.036552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.036552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.036552 (E_RNA) where: Base-Base interactions energy: -493.688 where: short stacking energy: -228.058 Base-Backbone interact. energy: -0.129 local terms energy: -218.219575 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -649.301510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.301510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.301510 (E_RNA) where: Base-Base interactions energy: -465.800 where: short stacking energy: -186.013 Base-Backbone interact. energy: 1.403 local terms energy: -184.904748 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -655.830809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.830809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.830809 (E_RNA) where: Base-Base interactions energy: -460.946 where: short stacking energy: -192.784 Base-Backbone interact. energy: -0.591 local terms energy: -194.293575 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -565.196622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196622 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.396 local terms energy: -185.264131 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -35.852 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -529.537143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.537143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.537143 (E_RNA) where: Base-Base interactions energy: -357.857 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.911 local terms energy: -170.768415 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -30.313 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -444.742517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.742517 (E_RNA) where: Base-Base interactions energy: -279.778 where: short stacking energy: -121.557 Base-Backbone interact. energy: -1.045 local terms energy: -163.919644 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -28.224 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -360.858472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.858472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.858472 (E_RNA) where: Base-Base interactions energy: -214.790 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.875 local terms energy: -145.192549 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -848.359543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.359543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.359543 (E_RNA) where: Base-Base interactions energy: -592.853 where: short stacking energy: -260.216 Base-Backbone interact. energy: -0.850 local terms energy: -254.656188 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -73.558 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -803.754295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.754295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.754295 (E_RNA) where: Base-Base interactions energy: -561.833 where: short stacking energy: -256.981 Base-Backbone interact. energy: -0.234 local terms energy: -241.687745 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -774.461331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.461331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.461331 (E_RNA) where: Base-Base interactions energy: -531.319 where: short stacking energy: -237.641 Base-Backbone interact. energy: -0.024 local terms energy: -243.117584 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -734.168896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.168896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.168896 (E_RNA) where: Base-Base interactions energy: -504.328 where: short stacking energy: -208.822 Base-Backbone interact. energy: -0.512 local terms energy: -229.328639 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -679.248475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.248475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.248475 (E_RNA) where: Base-Base interactions energy: -456.554 where: short stacking energy: -212.837 Base-Backbone interact. energy: -1.129 local terms energy: -221.565235 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -646.888908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.888908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.888908 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -193.617 Base-Backbone interact. energy: -0.009 local terms energy: -202.565935 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -596.436663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436663 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -184.895 Base-Backbone interact. energy: 0.487 local terms energy: -189.320835 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.514 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -495.046845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.046845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046845 (E_RNA) where: Base-Base interactions energy: -342.387 where: short stacking energy: -151.001 Base-Backbone interact. energy: 1.410 local terms energy: -154.069788 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -437.418468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.418468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.418468 (E_RNA) where: Base-Base interactions energy: -270.407 where: short stacking energy: -127.980 Base-Backbone interact. energy: -0.653 local terms energy: -166.358519 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -13.629 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -321.688473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.688473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.688473 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.834 local terms energy: -139.527755 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -847.187876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.187876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.187876 (E_RNA) where: Base-Base interactions energy: -593.920 where: short stacking energy: -264.726 Base-Backbone interact. energy: -0.272 local terms energy: -252.995145 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -794.475177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.475177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.475177 (E_RNA) where: Base-Base interactions energy: -541.636 where: short stacking energy: -239.470 Base-Backbone interact. energy: -1.341 local terms energy: -251.498165 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -772.969012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.969012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.969012 (E_RNA) where: Base-Base interactions energy: -533.663 where: short stacking energy: -246.974 Base-Backbone interact. energy: -1.879 local terms energy: -237.426294 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -714.444320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.444320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.444320 (E_RNA) where: Base-Base interactions energy: -500.119 where: short stacking energy: -215.335 Base-Backbone interact. energy: -0.644 local terms energy: -213.680882 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -55.536 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -655.889362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.889362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.889362 (E_RNA) where: Base-Base interactions energy: -441.594 where: short stacking energy: -212.720 Base-Backbone interact. energy: -0.533 local terms energy: -213.762320 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -61.989 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -620.532678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.532678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.532678 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -186.594 Base-Backbone interact. energy: 1.172 local terms energy: -221.078711 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -586.772583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.772583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772583 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -178.851 Base-Backbone interact. energy: -0.639 local terms energy: -191.332699 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -47.452 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -494.231171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.231171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.231171 (E_RNA) where: Base-Base interactions energy: -312.817 where: short stacking energy: -140.276 Base-Backbone interact. energy: 0.435 local terms energy: -181.850010 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -321.625711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.625711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.625711 (E_RNA) where: Base-Base interactions energy: -171.418 where: short stacking energy: -92.290 Base-Backbone interact. energy: 2.493 local terms energy: -152.700820 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -9.728 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -458.471937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.471937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.471937 (E_RNA) where: Base-Base interactions energy: -296.084 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.132 local terms energy: -162.255939 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -31.013 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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -828.230544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.230544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.230544 (E_RNA) where: Base-Base interactions energy: -579.822 where: short stacking energy: -248.643 Base-Backbone interact. energy: -0.900 local terms energy: -247.508642 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -67.872 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -784.191610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.191610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.191610 (E_RNA) where: Base-Base interactions energy: -535.259 where: short stacking energy: -242.352 Base-Backbone interact. energy: -1.043 local terms energy: -247.889000 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -76.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -775.108231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.108231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.108231 (E_RNA) where: Base-Base interactions energy: -537.218 where: short stacking energy: -248.289 Base-Backbone interact. energy: -0.165 local terms energy: -237.725535 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -714.290381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.290381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.290381 (E_RNA) where: Base-Base interactions energy: -514.249 where: short stacking energy: -221.309 Base-Backbone interact. energy: 0.229 local terms energy: -200.270570 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -700.672043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.672043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.672043 (E_RNA) where: Base-Base interactions energy: -468.905 where: short stacking energy: -211.322 Base-Backbone interact. energy: -0.484 local terms energy: -231.282858 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -69.934 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: 375 Temperature: 1.150000 Total energy: -594.554013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.554013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554013 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.374 local terms energy: -201.189149 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -609.046990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.046990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.046990 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -180.247 Base-Backbone interact. energy: -0.325 local terms energy: -196.375441 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -522.973211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.973211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.973211 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.825 local terms energy: -172.778999 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -26.449 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -359.810288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.810288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.810288 (E_RNA) where: Base-Base interactions energy: -237.657 where: short stacking energy: -98.275 Base-Backbone interact. energy: 0.563 local terms energy: -122.715621 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -6.847 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: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -416.790783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.790783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.790783 (E_RNA) where: Base-Base interactions energy: -273.989 where: short stacking energy: -116.643 Base-Backbone interact. energy: -1.593 local terms energy: -141.208497 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -22.436 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -785.866480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.866480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.866480 (E_RNA) where: Base-Base interactions energy: -538.121 where: short stacking energy: -241.064 Base-Backbone interact. energy: 0.756 local terms energy: -248.501784 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -821.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.233306 (E_RNA) where: Base-Base interactions energy: -582.126 where: short stacking energy: -238.290 Base-Backbone interact. energy: -1.022 local terms energy: -238.084628 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -796.094639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.094639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.094639 (E_RNA) where: Base-Base interactions energy: -541.416 where: short stacking energy: -239.972 Base-Backbone interact. energy: -1.290 local terms energy: -253.388428 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -77.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -731.735368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.735368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.735368 (E_RNA) where: Base-Base interactions energy: -500.798 where: short stacking energy: -235.092 Base-Backbone interact. energy: -0.482 local terms energy: -230.455214 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -689.490475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.490475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.490475 (E_RNA) where: Base-Base interactions energy: -471.387 where: short stacking energy: -210.321 Base-Backbone interact. energy: 1.007 local terms energy: -219.110645 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -581.966441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.966441 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -173.822 Base-Backbone interact. energy: -1.008 local terms energy: -172.074275 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.826 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -613.344939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.344939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.344939 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -187.384 Base-Backbone interact. energy: -1.010 local terms energy: -182.846014 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -531.222525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.222525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222525 (E_RNA) where: Base-Base interactions energy: -348.053 where: short stacking energy: -161.778 Base-Backbone interact. energy: -1.407 local terms energy: -181.762482 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -38.406 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -308.936225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.936225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.936225 (E_RNA) where: Base-Base interactions energy: -169.270 where: short stacking energy: -91.699 Base-Backbone interact. energy: 3.417 local terms energy: -143.083432 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -341.615915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.615915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.615915 (E_RNA) where: Base-Base interactions energy: -198.639 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.457 local terms energy: -142.519210 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -791.364358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.364358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.364358 (E_RNA) where: Base-Base interactions energy: -534.299 where: short stacking energy: -234.494 Base-Backbone interact. energy: -0.720 local terms energy: -256.345137 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -68.579 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -813.756409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.756409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.756409 (E_RNA) where: Base-Base interactions energy: -565.349 where: short stacking energy: -253.999 Base-Backbone interact. energy: -0.322 local terms energy: -248.085396 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -70.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -771.531553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.531553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.531553 (E_RNA) where: Base-Base interactions energy: -531.165 where: short stacking energy: -241.688 Base-Backbone interact. energy: -0.240 local terms energy: -240.125908 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -720.410220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.410220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.410220 (E_RNA) where: Base-Base interactions energy: -497.192 where: short stacking energy: -224.747 Base-Backbone interact. energy: -0.150 local terms energy: -223.067868 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -699.262523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.262523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.262523 (E_RNA) where: Base-Base interactions energy: -471.177 where: short stacking energy: -211.222 Base-Backbone interact. energy: -0.200 local terms energy: -227.885183 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -64.258 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -629.938511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.938511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.938511 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -200.377 Base-Backbone interact. energy: -0.809 local terms energy: -201.958714 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -585.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811608 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -191.745 Base-Backbone interact. energy: 0.109 local terms energy: -190.397962 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -504.207629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.207629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.207629 (E_RNA) where: Base-Base interactions energy: -338.055 where: short stacking energy: -155.554 Base-Backbone interact. energy: 0.202 local terms energy: -166.354504 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -330.298954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.298954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.298954 (E_RNA) where: Base-Base interactions energy: -181.865 where: short stacking energy: -97.597 Base-Backbone interact. energy: -1.089 local terms energy: -147.345234 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -327.923069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.923069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923069 (E_RNA) where: Base-Base interactions energy: -185.986 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.195 local terms energy: -141.742945 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -11.453 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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -827.709850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.709850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.709850 (E_RNA) where: Base-Base interactions energy: -576.716 where: short stacking energy: -250.036 Base-Backbone interact. energy: -0.816 local terms energy: -250.178381 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -74.060 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -767.770479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.770479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.770479 (E_RNA) where: Base-Base interactions energy: -526.769 where: short stacking energy: -233.184 Base-Backbone interact. energy: -0.994 local terms energy: -240.007514 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -775.540208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.540208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.540208 (E_RNA) where: Base-Base interactions energy: -539.062 where: short stacking energy: -246.863 Base-Backbone interact. energy: -0.651 local terms energy: -235.827048 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -72.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -704.746739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.746739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.746739 (E_RNA) where: Base-Base interactions energy: -487.952 where: short stacking energy: -211.486 Base-Backbone interact. energy: -0.391 local terms energy: -216.404435 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -682.555691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.555691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.555691 (E_RNA) where: Base-Base interactions energy: -455.736 where: short stacking energy: -214.048 Base-Backbone interact. energy: -4.051 local terms energy: -222.768574 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -66.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -581.951523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.951523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.951523 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -178.568 Base-Backbone interact. energy: -0.063 local terms energy: -190.919343 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -39.740 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: 378 Temperature: 1.200000 Total energy: -572.067880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.067880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067880 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.561 local terms energy: -198.864335 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -519.635589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.635589 (E_RNA) where: Base-Base interactions energy: -347.806 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.990 local terms energy: -170.839275 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -34.749 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -373.117960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.117960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.117960 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -96.611 Base-Backbone interact. energy: 1.412 local terms energy: -160.879892 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -18.563 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -334.121714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.121714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.121714 (E_RNA) where: Base-Base interactions energy: -174.373 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.269 local terms energy: -159.479516 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -826.297047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.297047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.297047 (E_RNA) where: Base-Base interactions energy: -575.019 where: short stacking energy: -245.629 Base-Backbone interact. energy: -0.409 local terms energy: -250.869893 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -68.180 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: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -802.150890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.150890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.150890 (E_RNA) where: Base-Base interactions energy: -562.835 where: short stacking energy: -246.575 Base-Backbone interact. energy: -0.450 local terms energy: -238.865445 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -36.356 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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -735.327262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.327262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.327262 (E_RNA) where: Base-Base interactions energy: -508.076 where: short stacking energy: -222.864 Base-Backbone interact. energy: -0.347 local terms energy: -226.904059 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -67.104 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -700.167708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.167708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.167708 (E_RNA) where: Base-Base interactions energy: -469.307 where: short stacking energy: -214.019 Base-Backbone interact. energy: 0.284 local terms energy: -231.144233 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -62.037 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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -671.607305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.607305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.607305 (E_RNA) where: Base-Base interactions energy: -464.706 where: short stacking energy: -209.687 Base-Backbone interact. energy: 0.028 local terms energy: -206.929959 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -569.249006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249006 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.032 local terms energy: -179.028980 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.997 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: 379 Temperature: 1.200000 Total energy: -583.545042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545042 (E_RNA) where: Base-Base interactions energy: -397.523 where: short stacking energy: -156.612 Base-Backbone interact. energy: -1.202 local terms energy: -184.819573 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -38.856 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -518.367932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367932 (E_RNA) where: Base-Base interactions energy: -351.322 where: short stacking energy: -164.097 Base-Backbone interact. energy: 2.244 local terms energy: -169.289988 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -28.889 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -326.321303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.321303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.321303 (E_RNA) where: Base-Base interactions energy: -194.424 where: short stacking energy: -90.245 Base-Backbone interact. energy: -1.187 local terms energy: -130.710456 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -343.885763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.885763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.885763 (E_RNA) where: Base-Base interactions energy: -203.363 where: short stacking energy: -103.308 Base-Backbone interact. energy: 0.039 local terms energy: -140.562280 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -813.447333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.447333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.447333 (E_RNA) where: Base-Base interactions energy: -562.613 where: short stacking energy: -245.436 Base-Backbone interact. energy: -2.615 local terms energy: -248.219938 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -75.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -835.174532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.174532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.174532 (E_RNA) where: Base-Base interactions energy: -600.489 where: short stacking energy: -251.090 Base-Backbone interact. energy: -1.005 local terms energy: -233.680681 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -67.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -737.988135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.988135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.988135 (E_RNA) where: Base-Base interactions energy: -516.741 where: short stacking energy: -227.861 Base-Backbone interact. energy: 0.364 local terms energy: -221.611149 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -708.521069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.521069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.521069 (E_RNA) where: Base-Base interactions energy: -477.170 where: short stacking energy: -212.244 Base-Backbone interact. energy: -0.074 local terms energy: -231.276745 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -658.427230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.427230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.427230 (E_RNA) where: Base-Base interactions energy: -470.793 where: short stacking energy: -200.664 Base-Backbone interact. energy: 2.496 local terms energy: -190.130321 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -47.471 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: 380 Temperature: 1.150000 Total energy: -576.586091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.586091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586091 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -163.205 Base-Backbone interact. energy: -2.148 local terms energy: -191.047586 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -575.109039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.109039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109039 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.411 local terms energy: -179.493903 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -40.018 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -520.332503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.332503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.332503 (E_RNA) where: Base-Base interactions energy: -337.836 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.414 local terms energy: -182.082845 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -31.397 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -344.566577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.566577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.566577 (E_RNA) where: Base-Base interactions energy: -179.601 where: short stacking energy: -99.021 Base-Backbone interact. energy: -1.555 local terms energy: -163.411324 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -335.511516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.511516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.511516 (E_RNA) where: Base-Base interactions energy: -193.207 where: short stacking energy: -104.185 Base-Backbone interact. energy: 5.897 local terms energy: -148.201084 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -14.235 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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -809.692243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.692243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.692243 (E_RNA) where: Base-Base interactions energy: -547.627 where: short stacking energy: -249.550 Base-Backbone interact. energy: -0.117 local terms energy: -261.948298 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -830.037122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.037122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.037122 (E_RNA) where: Base-Base interactions energy: -585.832 where: short stacking energy: -252.942 Base-Backbone interact. energy: -1.234 local terms energy: -242.970976 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -744.881203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.881203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.881203 (E_RNA) where: Base-Base interactions energy: -521.145 where: short stacking energy: -213.247 Base-Backbone interact. energy: -0.046 local terms energy: -223.690251 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -63.953 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -696.930889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.930889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.930889 (E_RNA) where: Base-Base interactions energy: -480.949 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.929 local terms energy: -215.052306 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -49.210 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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -682.818165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.818165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.818165 (E_RNA) where: Base-Base interactions energy: -457.631 where: short stacking energy: -205.746 Base-Backbone interact. energy: -0.547 local terms energy: -224.639474 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -572.943582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943582 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -162.896 Base-Backbone interact. energy: -2.383 local terms energy: -152.636486 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -567.103895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.103895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103895 (E_RNA) where: Base-Base interactions energy: -378.900 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.355 local terms energy: -187.848766 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -40.508 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: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -524.828842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.828842 (E_RNA) where: Base-Base interactions energy: -363.947 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.548 local terms energy: -160.334112 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -347.934403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.934403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.934403 (E_RNA) where: Base-Base interactions energy: -197.187 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.568 local terms energy: -150.179011 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -362.129413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.129413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.129413 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -105.461 Base-Backbone interact. energy: -1.548 local terms energy: -127.032360 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -817.021607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.021607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.021607 (E_RNA) where: Base-Base interactions energy: -562.976 where: short stacking energy: -250.788 Base-Backbone interact. energy: 0.842 local terms energy: -254.887431 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -826.232178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.232178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.232178 (E_RNA) where: Base-Base interactions energy: -592.827 where: short stacking energy: -255.628 Base-Backbone interact. energy: -0.589 local terms energy: -232.816107 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -723.097388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.097388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.097388 (E_RNA) where: Base-Base interactions energy: -504.826 where: short stacking energy: -211.895 Base-Backbone interact. energy: -0.291 local terms energy: -217.980731 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -66.880 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -724.345784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.345784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.345784 (E_RNA) where: Base-Base interactions energy: -505.564 where: short stacking energy: -220.133 Base-Backbone interact. energy: -1.616 local terms energy: -217.166554 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -59.992 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -684.645829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.645829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.645829 (E_RNA) where: Base-Base interactions energy: -454.331 where: short stacking energy: -213.916 Base-Backbone interact. energy: -0.057 local terms energy: -230.258671 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -615.075481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.075481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.075481 (E_RNA) where: Base-Base interactions energy: -431.567 where: short stacking energy: -189.982 Base-Backbone interact. energy: 1.277 local terms energy: -184.785618 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -575.294254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.294254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294254 (E_RNA) where: Base-Base interactions energy: -381.476 where: short stacking energy: -180.409 Base-Backbone interact. energy: -0.209 local terms energy: -193.609460 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -510.156538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.156538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156538 (E_RNA) where: Base-Base interactions energy: -347.169 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.712 local terms energy: -162.275591 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -340.914084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.914084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.914084 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -105.122 Base-Backbone interact. energy: -0.390 local terms energy: -144.281910 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -328.906185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.906185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.906185 (E_RNA) where: Base-Base interactions energy: -182.695 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.640 local terms energy: -145.571132 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -824.892750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.892750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.892750 (E_RNA) where: Base-Base interactions energy: -566.436 where: short stacking energy: -246.518 Base-Backbone interact. energy: 0.484 local terms energy: -258.941121 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -829.604589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.604589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.604589 (E_RNA) where: Base-Base interactions energy: -573.117 where: short stacking energy: -240.225 Base-Backbone interact. energy: -1.388 local terms energy: -255.099587 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -74.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -735.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.843799 (E_RNA) where: Base-Base interactions energy: -510.061 where: short stacking energy: -218.161 Base-Backbone interact. energy: -0.226 local terms energy: -225.556527 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -726.916761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.916761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.916761 (E_RNA) where: Base-Base interactions energy: -492.463 where: short stacking energy: -204.659 Base-Backbone interact. energy: -0.791 local terms energy: -233.662378 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -35.913 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -704.819124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.819124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.819124 (E_RNA) where: Base-Base interactions energy: -482.266 where: short stacking energy: -224.070 Base-Backbone interact. energy: -0.239 local terms energy: -222.314042 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -67.212 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -628.607947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.607947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.607947 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -186.061 Base-Backbone interact. energy: -1.150 local terms energy: -197.935928 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -521.203339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.203339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.203339 (E_RNA) where: Base-Base interactions energy: -338.443 where: short stacking energy: -146.948 Base-Backbone interact. energy: 0.583 local terms energy: -183.343202 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -462.523148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.523148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.523148 (E_RNA) where: Base-Base interactions energy: -293.118 where: short stacking energy: -125.294 Base-Backbone interact. energy: 0.426 local terms energy: -169.831281 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -24.055 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -348.126629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126629 (E_RNA) where: Base-Base interactions energy: -206.398 where: short stacking energy: -104.762 Base-Backbone interact. energy: 0.507 local terms energy: -142.235139 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -384.497198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.497198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.497198 (E_RNA) where: Base-Base interactions energy: -252.044 where: short stacking energy: -112.461 Base-Backbone interact. energy: 0.727 local terms energy: -133.179866 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -809.935157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.935157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.935157 (E_RNA) where: Base-Base interactions energy: -555.213 where: short stacking energy: -246.201 Base-Backbone interact. energy: -0.857 local terms energy: -253.864632 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -826.030492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.030492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.030492 (E_RNA) where: Base-Base interactions energy: -584.792 where: short stacking energy: -249.724 Base-Backbone interact. energy: -0.367 local terms energy: -240.871654 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -67.044 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -746.885214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.885214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.885214 (E_RNA) where: Base-Base interactions energy: -506.641 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.162 local terms energy: -240.083082 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -722.117911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.117911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.117911 (E_RNA) where: Base-Base interactions energy: -510.198 where: short stacking energy: -212.060 Base-Backbone interact. energy: -0.348 local terms energy: -211.571779 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -56.039 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -689.440489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.440489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.440489 (E_RNA) where: Base-Base interactions energy: -453.241 where: short stacking energy: -213.037 Base-Backbone interact. energy: 0.965 local terms energy: -237.164642 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -68.776 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -644.648250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.648250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.648250 (E_RNA) where: Base-Base interactions energy: -450.537 where: short stacking energy: -198.906 Base-Backbone interact. energy: -0.491 local terms energy: -193.620214 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -44.384 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -579.201359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201359 (E_RNA) where: Base-Base interactions energy: -368.055 where: short stacking energy: -159.588 Base-Backbone interact. energy: -1.121 local terms energy: -210.025593 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -473.618643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.618643 (E_RNA) where: Base-Base interactions energy: -314.311 where: short stacking energy: -135.434 Base-Backbone interact. energy: 4.263 local terms energy: -163.570882 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -21.291 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: 384 Temperature: 1.300000 Total energy: -525.227648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.227648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.227648 (E_RNA) where: Base-Base interactions energy: -360.634 where: short stacking energy: -146.139 Base-Backbone interact. energy: -2.018 local terms energy: -162.576045 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -338.757731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.757731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.757731 (E_RNA) where: Base-Base interactions energy: -216.491 where: short stacking energy: -121.369 Base-Backbone interact. energy: 0.200 local terms energy: -122.467188 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -2.634 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -799.191860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.191860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.191860 (E_RNA) where: Base-Base interactions energy: -549.291 where: short stacking energy: -247.643 Base-Backbone interact. energy: -1.121 local terms energy: -248.779634 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -72.597 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: 385 Temperature: 0.950000 Total energy: -825.781251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.781251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.781251 (E_RNA) where: Base-Base interactions energy: -586.679 where: short stacking energy: -257.480 Base-Backbone interact. energy: -0.121 local terms energy: -238.981542 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -757.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.843115 (E_RNA) where: Base-Base interactions energy: -514.339 where: short stacking energy: -230.545 Base-Backbone interact. energy: -1.961 local terms energy: -241.543039 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -692.907130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.907130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.907130 (E_RNA) where: Base-Base interactions energy: -478.465 where: short stacking energy: -202.098 Base-Backbone interact. energy: -0.680 local terms energy: -213.761454 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -53.569 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -697.042528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.042528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.042528 (E_RNA) where: Base-Base interactions energy: -477.692 where: short stacking energy: -208.437 Base-Backbone interact. energy: 1.035 local terms energy: -220.385158 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -64.300 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -638.880146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.880146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.880146 (E_RNA) where: Base-Base interactions energy: -443.877 where: short stacking energy: -173.674 Base-Backbone interact. energy: -1.961 local terms energy: -193.042428 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -604.520349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520349 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -191.204 Base-Backbone interact. energy: 1.327 local terms energy: -191.233013 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -45.029 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -458.323136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.323136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.323136 (E_RNA) where: Base-Base interactions energy: -300.430 where: short stacking energy: -149.286 Base-Backbone interact. energy: 4.451 local terms energy: -162.344097 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -27.055 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -469.851656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.851656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.851656 (E_RNA) where: Base-Base interactions energy: -315.694 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.581 local terms energy: -153.576149 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -361.558257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.558257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.558257 (E_RNA) where: Base-Base interactions energy: -198.349 where: short stacking energy: -106.785 Base-Backbone interact. energy: -1.153 local terms energy: -162.056489 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -20.102 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: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -821.242789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.242789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.242789 (E_RNA) where: Base-Base interactions energy: -564.130 where: short stacking energy: -261.712 Base-Backbone interact. energy: -1.948 local terms energy: -255.165087 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -30.920 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -824.738202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.738202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.738202 (E_RNA) where: Base-Base interactions energy: -586.251 where: short stacking energy: -246.750 Base-Backbone interact. energy: -0.285 local terms energy: -238.201833 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -67.740 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -761.871645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.871645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.871645 (E_RNA) where: Base-Base interactions energy: -523.955 where: short stacking energy: -238.755 Base-Backbone interact. energy: -1.211 local terms energy: -236.706257 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -38.110 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -697.052088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.052088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.052088 (E_RNA) where: Base-Base interactions energy: -489.119 where: short stacking energy: -210.566 Base-Backbone interact. energy: -0.722 local terms energy: -207.211095 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -28.462 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: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -700.503419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.503419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.503419 (E_RNA) where: Base-Base interactions energy: -465.985 where: short stacking energy: -230.594 Base-Backbone interact. energy: -0.222 local terms energy: -234.296279 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -637.413058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.413058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.413058 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -172.899 Base-Backbone interact. energy: 0.617 local terms energy: -222.373372 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -602.332030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.332030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332030 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -165.431 Base-Backbone interact. energy: 0.955 local terms energy: -196.900953 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -471.201024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.201024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.201024 (E_RNA) where: Base-Base interactions energy: -300.587 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.569 local terms energy: -170.044849 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -435.079760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.079760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.079760 (E_RNA) where: Base-Base interactions energy: -282.163 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.516 local terms energy: -152.400595 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -16.759 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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -327.109463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.109463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.109463 (E_RNA) where: Base-Base interactions energy: -175.504 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.617 local terms energy: -150.988705 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -825.967197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.967197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.967197 (E_RNA) where: Base-Base interactions energy: -559.230 where: short stacking energy: -246.535 Base-Backbone interact. energy: -1.901 local terms energy: -264.836343 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -830.642011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.642011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.642011 (E_RNA) where: Base-Base interactions energy: -580.303 where: short stacking energy: -253.797 Base-Backbone interact. energy: -0.699 local terms energy: -249.639319 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -759.719542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.719542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.719542 (E_RNA) where: Base-Base interactions energy: -515.043 where: short stacking energy: -235.771 Base-Backbone interact. energy: -0.642 local terms energy: -244.035020 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -702.654387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.654387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.654387 (E_RNA) where: Base-Base interactions energy: -477.150 where: short stacking energy: -213.537 Base-Backbone interact. energy: -0.518 local terms energy: -224.985834 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -692.482230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.482230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.482230 (E_RNA) where: Base-Base interactions energy: -485.019 where: short stacking energy: -211.085 Base-Backbone interact. energy: 2.325 local terms energy: -209.787948 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -623.195152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.195152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.195152 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.606 local terms energy: -194.232327 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -43.554 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: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -575.999669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.999669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999669 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -181.916 Base-Backbone interact. energy: -0.650 local terms energy: -191.544049 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -38.629 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -455.823186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.823186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.823186 (E_RNA) where: Base-Base interactions energy: -293.108 where: short stacking energy: -131.356 Base-Backbone interact. energy: 1.761 local terms energy: -164.475715 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -444.095177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.095177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.095177 (E_RNA) where: Base-Base interactions energy: -294.218 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.522 local terms energy: -149.354985 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -21.715 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -313.011018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.011018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.011018 (E_RNA) where: Base-Base interactions energy: -180.581 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.746 local terms energy: -131.683407 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -16.015 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -824.084990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.084990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.084990 (E_RNA) where: Base-Base interactions energy: -581.297 where: short stacking energy: -247.908 Base-Backbone interact. energy: -1.764 local terms energy: -241.023411 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -806.293219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.293219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.293219 (E_RNA) where: Base-Base interactions energy: -550.507 where: short stacking energy: -236.382 Base-Backbone interact. energy: -1.136 local terms energy: -254.650703 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -78.977 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -768.817142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.817142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.817142 (E_RNA) where: Base-Base interactions energy: -518.225 where: short stacking energy: -236.327 Base-Backbone interact. energy: -0.165 local terms energy: -250.426947 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -728.352583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.352583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.352583 (E_RNA) where: Base-Base interactions energy: -493.010 where: short stacking energy: -235.172 Base-Backbone interact. energy: -0.373 local terms energy: -234.969903 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -73.466 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -678.098173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.098173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.098173 (E_RNA) where: Base-Base interactions energy: -473.975 where: short stacking energy: -219.194 Base-Backbone interact. energy: -0.657 local terms energy: -203.466226 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -59.910 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -617.132707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.132707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.132707 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -179.935 Base-Backbone interact. energy: 0.173 local terms energy: -200.731470 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -574.731450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.731450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.731450 (E_RNA) where: Base-Base interactions energy: -386.913 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.411 local terms energy: -187.407844 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -457.955181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955181 (E_RNA) where: Base-Base interactions energy: -312.177 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.250 local terms energy: -145.527511 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -493.687239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.687239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.687239 (E_RNA) where: Base-Base interactions energy: -327.111 where: short stacking energy: -154.482 Base-Backbone interact. energy: 0.007 local terms energy: -166.583947 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -340.609227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.609227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.609227 (E_RNA) where: Base-Base interactions energy: -187.958 where: short stacking energy: -98.564 Base-Backbone interact. energy: 1.093 local terms energy: -153.743601 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -836.899824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.899824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.899824 (E_RNA) where: Base-Base interactions energy: -576.301 where: short stacking energy: -255.189 Base-Backbone interact. energy: -0.594 local terms energy: -260.004943 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -32.334 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -792.110084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.110084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.110084 (E_RNA) where: Base-Base interactions energy: -545.921 where: short stacking energy: -236.190 Base-Backbone interact. energy: -2.068 local terms energy: -244.121191 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -74.289 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: 389 Temperature: 1.000000 Total energy: -744.605864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.605864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.605864 (E_RNA) where: Base-Base interactions energy: -523.480 where: short stacking energy: -224.633 Base-Backbone interact. energy: -0.588 local terms energy: -220.537661 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -70.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -709.263126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.263126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.263126 (E_RNA) where: Base-Base interactions energy: -500.119 where: short stacking energy: -219.616 Base-Backbone interact. energy: -0.485 local terms energy: -208.659493 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -58.025 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: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -708.580412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.580412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.580412 (E_RNA) where: Base-Base interactions energy: -471.741 where: short stacking energy: -210.447 Base-Backbone interact. energy: -0.540 local terms energy: -236.300134 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -63.896 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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -648.988948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.988948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.988948 (E_RNA) where: Base-Base interactions energy: -457.494 where: short stacking energy: -199.018 Base-Backbone interact. energy: 1.058 local terms energy: -192.552873 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -53.105 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -543.392384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.392384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.392384 (E_RNA) where: Base-Base interactions energy: -344.805 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.729 local terms energy: -197.858827 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -38.120 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: 389 Temperature: 1.250000 Total energy: -514.871801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.871801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.871801 (E_RNA) where: Base-Base interactions energy: -338.993 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.344 local terms energy: -175.534515 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -454.283889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.283889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.283889 (E_RNA) where: Base-Base interactions energy: -290.868 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.084 local terms energy: -163.332643 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.234 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -337.736272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.736272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.736272 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.202 local terms energy: -144.208962 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -14.890 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -845.547813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.547813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.547813 (E_RNA) where: Base-Base interactions energy: -582.344 where: short stacking energy: -251.227 Base-Backbone interact. energy: -0.721 local terms energy: -262.483610 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -74.423 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -794.599584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.599584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.599584 (E_RNA) where: Base-Base interactions energy: -557.909 where: short stacking energy: -247.907 Base-Backbone interact. energy: -0.932 local terms energy: -235.758036 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -741.950557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.950557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.950557 (E_RNA) where: Base-Base interactions energy: -519.560 where: short stacking energy: -219.495 Base-Backbone interact. energy: 2.006 local terms energy: -224.396678 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -57.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -716.620286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.620286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.620286 (E_RNA) where: Base-Base interactions energy: -492.620 where: short stacking energy: -209.114 Base-Backbone interact. energy: -0.257 local terms energy: -223.743653 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -60.213 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -637.021508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.021508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.021508 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -190.398 Base-Backbone interact. energy: -1.123 local terms energy: -208.799112 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -646.795697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.795697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.795697 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -211.270 Base-Backbone interact. energy: -0.110 local terms energy: -219.184691 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -585.117367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117367 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -177.086 Base-Backbone interact. energy: -0.448 local terms energy: -192.404266 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -487.769827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.769827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.769827 (E_RNA) where: Base-Base interactions energy: -326.906 where: short stacking energy: -146.263 Base-Backbone interact. energy: 5.238 local terms energy: -166.101268 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -452.579195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.579195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579195 (E_RNA) where: Base-Base interactions energy: -278.532 where: short stacking energy: -139.900 Base-Backbone interact. energy: 0.922 local terms energy: -174.969188 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -26.155 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -352.863185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.863185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.863185 (E_RNA) where: Base-Base interactions energy: -205.330 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.772 local terms energy: -146.761862 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -831.400725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.400725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.400725 (E_RNA) where: Base-Base interactions energy: -587.587 where: short stacking energy: -254.158 Base-Backbone interact. energy: -1.289 local terms energy: -242.524537 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -72.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -802.818630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.818630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.818630 (E_RNA) where: Base-Base interactions energy: -559.918 where: short stacking energy: -243.368 Base-Backbone interact. energy: -1.182 local terms energy: -241.718962 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -74.509 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -748.153066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.153066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.153066 (E_RNA) where: Base-Base interactions energy: -512.728 where: short stacking energy: -225.821 Base-Backbone interact. energy: 0.302 local terms energy: -235.727185 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -720.430530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.430530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.430530 (E_RNA) where: Base-Base interactions energy: -502.462 where: short stacking energy: -230.577 Base-Backbone interact. energy: 4.891 local terms energy: -222.859643 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -637.596128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.596128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.596128 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -184.759 Base-Backbone interact. energy: -1.783 local terms energy: -189.074646 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -669.125734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.125734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.125734 (E_RNA) where: Base-Base interactions energy: -446.490 where: short stacking energy: -205.753 Base-Backbone interact. energy: -0.004 local terms energy: -222.630958 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -26.650 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -564.304426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.304426 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -174.863 Base-Backbone interact. energy: -1.761 local terms energy: -190.280496 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -475.442876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.442876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.442876 (E_RNA) where: Base-Base interactions energy: -315.049 where: short stacking energy: -140.384 Base-Backbone interact. energy: -1.301 local terms energy: -159.093079 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -32.171 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -449.513796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.513796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.513796 (E_RNA) where: Base-Base interactions energy: -292.069 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.645 local terms energy: -156.799676 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -27.002 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: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -331.781524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.781524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.781524 (E_RNA) where: Base-Base interactions energy: -189.602 where: short stacking energy: -97.287 Base-Backbone interact. energy: 0.467 local terms energy: -142.646473 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -10.883 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -831.250547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.250547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.250547 (E_RNA) where: Base-Base interactions energy: -583.099 where: short stacking energy: -264.684 Base-Backbone interact. energy: -0.029 local terms energy: -248.122531 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -71.167 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -795.695581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.695581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.695581 (E_RNA) where: Base-Base interactions energy: -546.349 where: short stacking energy: -235.824 Base-Backbone interact. energy: -1.258 local terms energy: -248.088872 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -70.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -742.332143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.332143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.332143 (E_RNA) where: Base-Base interactions energy: -506.622 where: short stacking energy: -231.205 Base-Backbone interact. energy: 0.757 local terms energy: -236.467177 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -62.236 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: 392 Temperature: 1.050000 Total energy: -740.458597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.458597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.458597 (E_RNA) where: Base-Base interactions energy: -498.996 where: short stacking energy: -207.294 Base-Backbone interact. energy: -0.646 local terms energy: -240.816429 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -65.277 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: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -684.087486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.087486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.087486 (E_RNA) where: Base-Base interactions energy: -464.070 where: short stacking energy: -213.314 Base-Backbone interact. energy: -0.803 local terms energy: -219.214430 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -651.135043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.135043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.135043 (E_RNA) where: Base-Base interactions energy: -449.108 where: short stacking energy: -200.685 Base-Backbone interact. energy: -0.064 local terms energy: -201.962961 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -55.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -504.729714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.729714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.729714 (E_RNA) where: Base-Base interactions energy: -330.064 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.700 local terms energy: -173.965533 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -530.280038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.280038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.280038 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.593 local terms energy: -158.661252 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -471.264750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.264750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.264750 (E_RNA) where: Base-Base interactions energy: -295.099 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.389 local terms energy: -175.776983 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -32.161 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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -330.960320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.960320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.960320 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -101.585 Base-Backbone interact. energy: 0.991 local terms energy: -150.710849 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -837.106069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.106069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.106069 (E_RNA) where: Base-Base interactions energy: -587.833 where: short stacking energy: -249.467 Base-Backbone interact. energy: -0.765 local terms energy: -248.508840 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -797.464952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.464952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.464952 (E_RNA) where: Base-Base interactions energy: -558.849 where: short stacking energy: -242.262 Base-Backbone interact. energy: -1.251 local terms energy: -237.365064 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -73.288 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -737.626807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.626807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.626807 (E_RNA) where: Base-Base interactions energy: -506.829 where: short stacking energy: -216.438 Base-Backbone interact. energy: -0.045 local terms energy: -230.753235 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -56.789 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -713.139786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.139786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.139786 (E_RNA) where: Base-Base interactions energy: -478.531 where: short stacking energy: -221.852 Base-Backbone interact. energy: -0.922 local terms energy: -233.686860 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -720.736692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.736692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.736692 (E_RNA) where: Base-Base interactions energy: -491.977 where: short stacking energy: -214.286 Base-Backbone interact. energy: -0.279 local terms energy: -228.480533 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -614.729226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.729226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.729226 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -190.794 Base-Backbone interact. energy: -0.222 local terms energy: -188.214636 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -44.814 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: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -501.178246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178246 (E_RNA) where: Base-Base interactions energy: -320.201 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.303 local terms energy: -180.673863 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -36.860 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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -533.808710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.808710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.808710 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.663 local terms energy: -168.532141 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -493.386919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.386919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.386919 (E_RNA) where: Base-Base interactions energy: -311.853 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.951 local terms energy: -180.582743 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -24.635 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -338.258397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.258397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.258397 (E_RNA) where: Base-Base interactions energy: -184.017 where: short stacking energy: -97.015 Base-Backbone interact. energy: 0.730 local terms energy: -154.971539 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -17.335 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -847.479353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.479353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.479353 (E_RNA) where: Base-Base interactions energy: -588.060 where: short stacking energy: -249.755 Base-Backbone interact. energy: -0.791 local terms energy: -258.629099 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -40.718 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: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -809.675797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.675797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.675797 (E_RNA) where: Base-Base interactions energy: -554.430 where: short stacking energy: -247.323 Base-Backbone interact. energy: -1.139 local terms energy: -254.106785 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -73.218 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -732.231160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.231160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.231160 (E_RNA) where: Base-Base interactions energy: -506.041 where: short stacking energy: -211.982 Base-Backbone interact. energy: -0.476 local terms energy: -225.713569 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -699.244918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.244918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.244918 (E_RNA) where: Base-Base interactions energy: -468.869 where: short stacking energy: -208.259 Base-Backbone interact. energy: -0.642 local terms energy: -229.733526 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -727.348984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.348984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.348984 (E_RNA) where: Base-Base interactions energy: -503.408 where: short stacking energy: -225.068 Base-Backbone interact. energy: -0.605 local terms energy: -223.335953 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -628.646943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.646943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.646943 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -190.405 Base-Backbone interact. energy: -0.821 local terms energy: -182.845568 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -536.404496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.404496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.404496 (E_RNA) where: Base-Base interactions energy: -363.836 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.088 local terms energy: -172.480593 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -34.120 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -494.219605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219605 (E_RNA) where: Base-Base interactions energy: -315.444 where: short stacking energy: -156.439 Base-Backbone interact. energy: 1.071 local terms energy: -179.846800 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -484.948792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.948792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.948792 (E_RNA) where: Base-Base interactions energy: -331.045 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.149 local terms energy: -153.755070 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -30.412 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -317.671664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.671664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.671664 (E_RNA) where: Base-Base interactions energy: -193.065 where: short stacking energy: -102.409 Base-Backbone interact. energy: -0.330 local terms energy: -124.277338 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -833.185573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.185573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.185573 (E_RNA) where: Base-Base interactions energy: -581.188 where: short stacking energy: -244.818 Base-Backbone interact. energy: 1.067 local terms energy: -253.064376 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -70.948 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -785.111126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.111126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.111126 (E_RNA) where: Base-Base interactions energy: -539.881 where: short stacking energy: -240.570 Base-Backbone interact. energy: -1.389 local terms energy: -243.841479 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -72.133 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -743.238926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.238926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.238926 (E_RNA) where: Base-Base interactions energy: -512.813 where: short stacking energy: -219.495 Base-Backbone interact. energy: -0.067 local terms energy: -230.358501 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -61.329 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -747.600992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.600992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.600992 (E_RNA) where: Base-Base interactions energy: -517.795 where: short stacking energy: -217.512 Base-Backbone interact. energy: 0.672 local terms energy: -230.477772 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -64.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -676.819546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.819546 (E_RNA) where: Base-Base interactions energy: -467.971 where: short stacking energy: -217.797 Base-Backbone interact. energy: 0.391 local terms energy: -209.239600 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -59.347 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: 395 Temperature: 1.150000 Total energy: -625.953106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.953106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.953106 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -187.705 Base-Backbone interact. energy: 0.362 local terms energy: -207.105435 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -548.540799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.540799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540799 (E_RNA) where: Base-Base interactions energy: -379.450 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.577 local terms energy: -168.513257 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -28.728 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -514.019829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.019829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019829 (E_RNA) where: Base-Base interactions energy: -338.646 where: short stacking energy: -154.075 Base-Backbone interact. energy: 1.570 local terms energy: -176.944235 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -491.060765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060765 (E_RNA) where: Base-Base interactions energy: -313.594 where: short stacking energy: -153.024 Base-Backbone interact. energy: 2.662 local terms energy: -180.127963 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -27.340 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -307.556038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.556038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.556038 (E_RNA) where: Base-Base interactions energy: -171.332 where: short stacking energy: -80.527 Base-Backbone interact. energy: 0.065 local terms energy: -136.289090 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -840.981619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.981619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.981619 (E_RNA) where: Base-Base interactions energy: -593.342 where: short stacking energy: -250.332 Base-Backbone interact. energy: -0.707 local terms energy: -246.932306 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -804.699725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.699725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.699725 (E_RNA) where: Base-Base interactions energy: -548.681 where: short stacking energy: -250.984 Base-Backbone interact. energy: -0.538 local terms energy: -255.481116 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -766.180214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.180214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.180214 (E_RNA) where: Base-Base interactions energy: -523.128 where: short stacking energy: -236.231 Base-Backbone interact. energy: -0.527 local terms energy: -242.525480 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -721.388385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.388385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.388385 (E_RNA) where: Base-Base interactions energy: -488.870 where: short stacking energy: -218.845 Base-Backbone interact. energy: -0.221 local terms energy: -232.297355 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -65.020 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -706.110100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.110100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.110100 (E_RNA) where: Base-Base interactions energy: -480.392 where: short stacking energy: -214.424 Base-Backbone interact. energy: 1.723 local terms energy: -227.441222 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -626.856464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.856464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.856464 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -185.352 Base-Backbone interact. energy: -0.447 local terms energy: -199.663683 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -556.285670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.285670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285670 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -175.852 Base-Backbone interact. energy: -1.050 local terms energy: -181.005274 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -490.798525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.798525 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.890 local terms energy: -165.036295 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -485.532988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.532988 (E_RNA) where: Base-Base interactions energy: -312.012 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.746 local terms energy: -172.774871 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -321.212596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.212596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.212596 (E_RNA) where: Base-Base interactions energy: -164.654 where: short stacking energy: -94.619 Base-Backbone interact. energy: -1.797 local terms energy: -154.761724 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -838.962214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.962214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.962214 (E_RNA) where: Base-Base interactions energy: -593.542 where: short stacking energy: -252.308 Base-Backbone interact. energy: -0.981 local terms energy: -244.439917 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -31.531 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: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -793.200768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.200768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.200768 (E_RNA) where: Base-Base interactions energy: -562.314 where: short stacking energy: -239.678 Base-Backbone interact. energy: 3.425 local terms energy: -234.311392 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -34.486 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: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -765.068934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.068934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.068934 (E_RNA) where: Base-Base interactions energy: -527.994 where: short stacking energy: -224.383 Base-Backbone interact. energy: 0.700 local terms energy: -237.775431 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -69.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -701.700045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.700045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.700045 (E_RNA) where: Base-Base interactions energy: -486.968 where: short stacking energy: -221.635 Base-Backbone interact. energy: -0.295 local terms energy: -214.437645 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -693.101235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.101235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.101235 (E_RNA) where: Base-Base interactions energy: -488.863 where: short stacking energy: -202.686 Base-Backbone interact. energy: -0.610 local terms energy: -203.628305 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -60.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -606.851761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.851761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851761 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -179.571 Base-Backbone interact. energy: -0.164 local terms energy: -194.153829 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -44.983 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -540.951816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.951816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.951816 (E_RNA) where: Base-Base interactions energy: -369.912 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.431 local terms energy: -170.608175 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -494.744786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.744786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.744786 (E_RNA) where: Base-Base interactions energy: -318.539 where: short stacking energy: -146.776 Base-Backbone interact. energy: -1.223 local terms energy: -174.982581 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -23.780 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -447.231674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.231674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.231674 (E_RNA) where: Base-Base interactions energy: -285.011 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.275 local terms energy: -161.945670 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -305.301673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.301673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.301673 (E_RNA) where: Base-Base interactions energy: -157.269 where: short stacking energy: -81.668 Base-Backbone interact. energy: 0.123 local terms energy: -148.155049 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -839.343278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.343278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.343278 (E_RNA) where: Base-Base interactions energy: -588.735 where: short stacking energy: -269.071 Base-Backbone interact. energy: 0.116 local terms energy: -250.724540 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -783.794572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.794572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.794572 (E_RNA) where: Base-Base interactions energy: -536.990 where: short stacking energy: -238.792 Base-Backbone interact. energy: -1.954 local terms energy: -244.849959 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -74.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -775.602237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.602237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.602237 (E_RNA) where: Base-Base interactions energy: -531.215 where: short stacking energy: -229.553 Base-Backbone interact. energy: -0.190 local terms energy: -244.197621 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -71.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -709.110975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.110975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.110975 (E_RNA) where: Base-Base interactions energy: -500.114 where: short stacking energy: -218.067 Base-Backbone interact. energy: -0.216 local terms energy: -208.781447 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -699.513003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.513003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.513003 (E_RNA) where: Base-Base interactions energy: -486.725 where: short stacking energy: -220.861 Base-Backbone interact. energy: -0.178 local terms energy: -212.610231 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -611.120271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.120271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.120271 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -181.235 Base-Backbone interact. energy: 0.376 local terms energy: -198.530569 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -509.904607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.904607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.904607 (E_RNA) where: Base-Base interactions energy: -334.019 where: short stacking energy: -165.845 Base-Backbone interact. energy: 0.285 local terms energy: -176.170534 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -538.819112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.819112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.819112 (E_RNA) where: Base-Base interactions energy: -350.638 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.267 local terms energy: -187.914247 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -448.101367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.101367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.101367 (E_RNA) where: Base-Base interactions energy: -287.868 where: short stacking energy: -123.110 Base-Backbone interact. energy: 0.468 local terms energy: -160.700600 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -323.723146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.723146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.723146 (E_RNA) where: Base-Base interactions energy: -182.873 where: short stacking energy: -98.480 Base-Backbone interact. energy: 0.072 local terms energy: -140.921874 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -840.687685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.687685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.687685 (E_RNA) where: Base-Base interactions energy: -583.901 where: short stacking energy: -254.247 Base-Backbone interact. energy: 0.399 local terms energy: -257.185884 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -776.508544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.508544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.508544 (E_RNA) where: Base-Base interactions energy: -550.624 where: short stacking energy: -231.276 Base-Backbone interact. energy: -0.338 local terms energy: -225.546323 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -766.141830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.141830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.141830 (E_RNA) where: Base-Base interactions energy: -518.106 where: short stacking energy: -229.906 Base-Backbone interact. energy: -0.411 local terms energy: -247.624581 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -67.695 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -733.416290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.416290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.416290 (E_RNA) where: Base-Base interactions energy: -511.442 where: short stacking energy: -212.478 Base-Backbone interact. energy: -0.681 local terms energy: -221.293444 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -54.682 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -669.675410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.675410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.675410 (E_RNA) where: Base-Base interactions energy: -451.002 where: short stacking energy: -193.839 Base-Backbone interact. energy: -0.554 local terms energy: -218.119943 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -29.457 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -623.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.810504 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -185.273 Base-Backbone interact. energy: -1.013 local terms energy: -189.100755 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -514.030000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.030000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.030000 (E_RNA) where: Base-Base interactions energy: -320.715 where: short stacking energy: -152.789 Base-Backbone interact. energy: -1.175 local terms energy: -192.139897 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -41.056 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -530.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539786 (E_RNA) where: Base-Base interactions energy: -346.494 where: short stacking energy: -155.661 Base-Backbone interact. energy: 0.748 local terms energy: -184.793462 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -449.774782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.774782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.774782 (E_RNA) where: Base-Base interactions energy: -284.112 where: short stacking energy: -133.975 Base-Backbone interact. energy: 0.476 local terms energy: -166.139165 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -330.487118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.487118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.487118 (E_RNA) where: Base-Base interactions energy: -184.661 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.101 local terms energy: -145.725074 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -831.231037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.231037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.231037 (E_RNA) where: Base-Base interactions energy: -575.369 where: short stacking energy: -250.079 Base-Backbone interact. energy: -0.781 local terms energy: -255.080856 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -70.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -791.678731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.678731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.678731 (E_RNA) where: Base-Base interactions energy: -528.899 where: short stacking energy: -231.967 Base-Backbone interact. energy: -1.667 local terms energy: -261.112191 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -756.261076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.261076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.261076 (E_RNA) where: Base-Base interactions energy: -520.684 where: short stacking energy: -240.216 Base-Backbone interact. energy: -0.900 local terms energy: -234.677044 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -71.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -705.479133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.479133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.479133 (E_RNA) where: Base-Base interactions energy: -499.365 where: short stacking energy: -201.872 Base-Backbone interact. energy: -0.876 local terms energy: -205.238726 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -52.093 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: 400 Temperature: 1.100000 Total energy: -639.085180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.085180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.085180 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -193.699 Base-Backbone interact. energy: -0.253 local terms energy: -214.681210 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -648.033166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.033166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.033166 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -193.336 Base-Backbone interact. energy: -0.046 local terms energy: -208.840011 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -59.391 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: 400 Temperature: 1.200000 Total energy: -518.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.223050 (E_RNA) where: Base-Base interactions energy: -330.967 where: short stacking energy: -152.381 Base-Backbone interact. energy: 1.035 local terms energy: -188.291068 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -35.995 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: 400 Temperature: 1.250000 Total energy: -463.878736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.878736 (E_RNA) where: Base-Base interactions energy: -303.149 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.467 local terms energy: -160.262889 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -25.168 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -427.620497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.620497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.620497 (E_RNA) where: Base-Base interactions energy: -282.076 where: short stacking energy: -140.389 Base-Backbone interact. energy: -1.169 local terms energy: -144.376190 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -17.919 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: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -303.126786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.126786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.126786 (E_RNA) where: Base-Base interactions energy: -151.198 where: short stacking energy: -84.347 Base-Backbone interact. energy: -0.711 local terms energy: -151.217373 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -843.143158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.143158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.143158 (E_RNA) where: Base-Base interactions energy: -600.675 where: short stacking energy: -250.179 Base-Backbone interact. energy: -0.701 local terms energy: -241.767910 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -68.725 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -808.379200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.379200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.379200 (E_RNA) where: Base-Base interactions energy: -547.289 where: short stacking energy: -249.180 Base-Backbone interact. energy: -0.760 local terms energy: -260.330528 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -755.337646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.337646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.337646 (E_RNA) where: Base-Base interactions energy: -526.875 where: short stacking energy: -232.077 Base-Backbone interact. energy: -0.836 local terms energy: -227.626583 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -69.215 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -683.199033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.199033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.199033 (E_RNA) where: Base-Base interactions energy: -462.213 where: short stacking energy: -198.788 Base-Backbone interact. energy: -0.977 local terms energy: -220.008474 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -698.277468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.277468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.277468 (E_RNA) where: Base-Base interactions energy: -475.127 where: short stacking energy: -196.734 Base-Backbone interact. energy: -0.577 local terms energy: -222.573504 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -51.080 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -658.979508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.979508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.979508 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -196.964 Base-Backbone interact. energy: -1.116 local terms energy: -220.815842 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -58.132 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -533.797775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.797775 (E_RNA) where: Base-Base interactions energy: -353.337 where: short stacking energy: -160.620 Base-Backbone interact. energy: -1.351 local terms energy: -179.108931 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -458.089983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.089983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.089983 (E_RNA) where: Base-Base interactions energy: -291.503 where: short stacking energy: -134.717 Base-Backbone interact. energy: -1.049 local terms energy: -165.538165 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -24.890 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -464.887278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.887278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887278 (E_RNA) where: Base-Base interactions energy: -291.588 where: short stacking energy: -124.031 Base-Backbone interact. energy: -1.531 local terms energy: -171.767645 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -309.705154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.705154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.705154 (E_RNA) where: Base-Base interactions energy: -180.531 where: short stacking energy: -105.313 Base-Backbone interact. energy: -0.540 local terms energy: -128.634296 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -15.357 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: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -845.336392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.336392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.336392 (E_RNA) where: Base-Base interactions energy: -587.471 where: short stacking energy: -257.810 Base-Backbone interact. energy: 0.420 local terms energy: -258.285864 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -74.377 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -778.290949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.290949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.290949 (E_RNA) where: Base-Base interactions energy: -532.149 where: short stacking energy: -239.982 Base-Backbone interact. energy: -1.281 local terms energy: -244.861320 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -72.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -736.439524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.439524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.439524 (E_RNA) where: Base-Base interactions energy: -506.485 where: short stacking energy: -218.682 Base-Backbone interact. energy: -1.572 local terms energy: -228.382284 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -65.700 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: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -679.864802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.864802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.864802 (E_RNA) where: Base-Base interactions energy: -460.908 where: short stacking energy: -214.248 Base-Backbone interact. energy: -0.900 local terms energy: -218.056278 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -30.741 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -713.434729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.434729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.434729 (E_RNA) where: Base-Base interactions energy: -499.137 where: short stacking energy: -201.417 Base-Backbone interact. energy: -1.162 local terms energy: -213.136549 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -48.001 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -685.692813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.692813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.692813 (E_RNA) where: Base-Base interactions energy: -459.996 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.781 local terms energy: -224.915273 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -69.800 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -490.909823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.909823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909823 (E_RNA) where: Base-Base interactions energy: -311.390 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.213 local terms energy: -179.306732 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -34.722 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -519.386014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.386014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386014 (E_RNA) where: Base-Base interactions energy: -357.615 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.341 local terms energy: -161.430112 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -26.356 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -475.365263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.365263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.365263 (E_RNA) where: Base-Base interactions energy: -308.008 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.148 local terms energy: -167.209302 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -26.715 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -327.332447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.332447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332447 (E_RNA) where: Base-Base interactions energy: -176.927 where: short stacking energy: -96.630 Base-Backbone interact. energy: -1.508 local terms energy: -148.897322 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -10.877 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -849.701661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.701661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.701661 (E_RNA) where: Base-Base interactions energy: -601.446 where: short stacking energy: -254.900 Base-Backbone interact. energy: -0.020 local terms energy: -248.235933 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -73.959 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -767.452058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.452058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.452058 (E_RNA) where: Base-Base interactions energy: -521.018 where: short stacking energy: -232.331 Base-Backbone interact. energy: -1.719 local terms energy: -244.714791 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -38.401 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: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -757.486260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.486260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.486260 (E_RNA) where: Base-Base interactions energy: -518.625 where: short stacking energy: -238.680 Base-Backbone interact. energy: -0.813 local terms energy: -238.047720 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -62.254 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: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -720.764550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.764550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.764550 (E_RNA) where: Base-Base interactions energy: -500.522 where: short stacking energy: -219.389 Base-Backbone interact. energy: -0.943 local terms energy: -219.300247 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -648.000088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.000088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.000088 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -194.179 Base-Backbone interact. energy: -0.800 local terms energy: -204.991076 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -662.218190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.218190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.218190 (E_RNA) where: Base-Base interactions energy: -448.464 where: short stacking energy: -197.758 Base-Backbone interact. energy: -0.439 local terms energy: -213.315293 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -489.791007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.791007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.791007 (E_RNA) where: Base-Base interactions energy: -332.415 where: short stacking energy: -142.124 Base-Backbone interact. energy: -0.462 local terms energy: -156.913995 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -23.045 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -493.735981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.735981 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.192 local terms energy: -175.222665 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -21.656 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -511.806139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.806139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.806139 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -167.251 Base-Backbone interact. energy: -1.240 local terms energy: -143.513582 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -360.918432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.918432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.918432 (E_RNA) where: Base-Base interactions energy: -206.398 where: short stacking energy: -111.796 Base-Backbone interact. energy: 1.084 local terms energy: -155.604636 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -852.010347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.010347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.010347 (E_RNA) where: Base-Base interactions energy: -595.149 where: short stacking energy: -255.056 Base-Backbone interact. energy: 0.315 local terms energy: -257.175932 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -30.171 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: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -774.384194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.384194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.384194 (E_RNA) where: Base-Base interactions energy: -531.648 where: short stacking energy: -228.508 Base-Backbone interact. energy: -0.404 local terms energy: -242.332711 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -71.930 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: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -757.618964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.618964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.618964 (E_RNA) where: Base-Base interactions energy: -525.568 where: short stacking energy: -241.930 Base-Backbone interact. energy: -0.074 local terms energy: -231.977528 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -68.446 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -711.040691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.040691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.040691 (E_RNA) where: Base-Base interactions energy: -500.123 where: short stacking energy: -221.668 Base-Backbone interact. energy: -1.350 local terms energy: -209.567706 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -663.770410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.770410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.770410 (E_RNA) where: Base-Base interactions energy: -453.916 where: short stacking energy: -196.682 Base-Backbone interact. energy: 0.475 local terms energy: -210.329310 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -674.671032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.671032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.671032 (E_RNA) where: Base-Base interactions energy: -456.956 where: short stacking energy: -210.158 Base-Backbone interact. energy: -0.361 local terms energy: -217.354037 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -531.526646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.526646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526646 (E_RNA) where: Base-Base interactions energy: -342.819 where: short stacking energy: -145.031 Base-Backbone interact. energy: -1.328 local terms energy: -187.379544 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -522.234862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.234862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.234862 (E_RNA) where: Base-Base interactions energy: -343.125 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.603 local terms energy: -178.506848 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -29.749 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -517.935703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.935703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.935703 (E_RNA) where: Base-Base interactions energy: -338.492 where: short stacking energy: -140.129 Base-Backbone interact. energy: -0.010 local terms energy: -179.433521 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -38.752 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -310.954162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.954162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.954162 (E_RNA) where: Base-Base interactions energy: -173.836 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.645 local terms energy: -136.473467 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -832.591738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.591738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.591738 (E_RNA) where: Base-Base interactions energy: -586.810 where: short stacking energy: -255.580 Base-Backbone interact. energy: -1.304 local terms energy: -244.477705 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -68.647 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -769.090673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.090673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.090673 (E_RNA) where: Base-Base interactions energy: -524.461 where: short stacking energy: -233.754 Base-Backbone interact. energy: -0.362 local terms energy: -244.267421 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -69.475 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -761.663795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.663795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.663795 (E_RNA) where: Base-Base interactions energy: -525.210 where: short stacking energy: -220.961 Base-Backbone interact. energy: -0.378 local terms energy: -236.075601 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -70.253 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -707.235872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.235872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.235872 (E_RNA) where: Base-Base interactions energy: -486.155 where: short stacking energy: -202.274 Base-Backbone interact. energy: -0.851 local terms energy: -220.229389 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -640.734943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.734943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.734943 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -179.165 Base-Backbone interact. energy: -0.509 local terms energy: -207.802161 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -664.036812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.036812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.036812 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -213.962 Base-Backbone interact. energy: -0.700 local terms energy: -197.830501 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -602.093561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.093561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.093561 (E_RNA) where: Base-Base interactions energy: -381.737 where: short stacking energy: -176.150 Base-Backbone interact. energy: -0.151 local terms energy: -220.205916 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -543.355539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.355539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355539 (E_RNA) where: Base-Base interactions energy: -373.166 where: short stacking energy: -171.444 Base-Backbone interact. energy: -1.728 local terms energy: -168.461113 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -432.032471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.032471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032471 (E_RNA) where: Base-Base interactions energy: -271.423 where: short stacking energy: -122.907 Base-Backbone interact. energy: -0.941 local terms energy: -159.668417 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -346.427453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.427453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.427453 (E_RNA) where: Base-Base interactions energy: -203.022 where: short stacking energy: -115.042 Base-Backbone interact. energy: -0.624 local terms energy: -142.781901 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -843.617137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.617137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.617137 (E_RNA) where: Base-Base interactions energy: -599.817 where: short stacking energy: -255.898 Base-Backbone interact. energy: -0.987 local terms energy: -242.813128 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -772.606053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.606053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.606053 (E_RNA) where: Base-Base interactions energy: -528.020 where: short stacking energy: -239.318 Base-Backbone interact. energy: -1.119 local terms energy: -243.467272 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -68.208 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -759.805662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.805662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.805662 (E_RNA) where: Base-Base interactions energy: -531.969 where: short stacking energy: -239.678 Base-Backbone interact. energy: 0.530 local terms energy: -228.366790 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -78.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -732.268176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.268176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.268176 (E_RNA) where: Base-Base interactions energy: -505.671 where: short stacking energy: -226.941 Base-Backbone interact. energy: -0.416 local terms energy: -226.180583 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -58.311 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: 406 Temperature: 1.100000 Total energy: -641.170854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.170854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.170854 (E_RNA) where: Base-Base interactions energy: -443.432 where: short stacking energy: -193.875 Base-Backbone interact. energy: 0.333 local terms energy: -198.072386 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -48.063 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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -631.026933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.026933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.026933 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -192.081 Base-Backbone interact. energy: -0.698 local terms energy: -207.722241 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -599.889275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889275 (E_RNA) where: Base-Base interactions energy: -402.541 where: short stacking energy: -178.761 Base-Backbone interact. energy: -0.500 local terms energy: -196.848607 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -522.441941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.441941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441941 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.177 local terms energy: -177.509918 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -30.313 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -435.289826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.289826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.289826 (E_RNA) where: Base-Base interactions energy: -277.641 where: short stacking energy: -125.566 Base-Backbone interact. energy: 3.485 local terms energy: -161.133994 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -329.810334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810334 (E_RNA) where: Base-Base interactions energy: -179.306 where: short stacking energy: -96.005 Base-Backbone interact. energy: 0.577 local terms energy: -151.080561 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -19.072 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -857.637578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.637578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.637578 (E_RNA) where: Base-Base interactions energy: -592.222 where: short stacking energy: -260.188 Base-Backbone interact. energy: -1.613 local terms energy: -263.803061 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -75.640 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -769.777209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.777209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.777209 (E_RNA) where: Base-Base interactions energy: -523.427 where: short stacking energy: -242.847 Base-Backbone interact. energy: -0.221 local terms energy: -246.128600 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -756.264659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.264659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.264659 (E_RNA) where: Base-Base interactions energy: -527.373 where: short stacking energy: -242.714 Base-Backbone interact. energy: -0.581 local terms energy: -228.310508 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -724.321250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.321250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.321250 (E_RNA) where: Base-Base interactions energy: -499.672 where: short stacking energy: -222.687 Base-Backbone interact. energy: -0.607 local terms energy: -224.042272 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -56.472 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -646.320860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.320860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.320860 (E_RNA) where: Base-Base interactions energy: -438.951 where: short stacking energy: -204.263 Base-Backbone interact. energy: -0.073 local terms energy: -207.296311 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -56.475 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -660.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.928402 (E_RNA) where: Base-Base interactions energy: -468.270 where: short stacking energy: -202.115 Base-Backbone interact. energy: -0.969 local terms energy: -191.689060 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -587.144045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.144045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.144045 (E_RNA) where: Base-Base interactions energy: -390.771 where: short stacking energy: -186.687 Base-Backbone interact. energy: -2.475 local terms energy: -193.897808 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -553.159354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159354 (E_RNA) where: Base-Base interactions energy: -359.735 where: short stacking energy: -163.439 Base-Backbone interact. energy: 0.298 local terms energy: -193.722924 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -440.413987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.413987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.413987 (E_RNA) where: Base-Base interactions energy: -275.920 where: short stacking energy: -115.620 Base-Backbone interact. energy: -1.573 local terms energy: -162.921457 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -345.789387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.789387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.789387 (E_RNA) where: Base-Base interactions energy: -194.548 where: short stacking energy: -104.719 Base-Backbone interact. energy: -1.280 local terms energy: -149.960739 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -11.090 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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -853.563034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.563034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.563034 (E_RNA) where: Base-Base interactions energy: -602.674 where: short stacking energy: -267.291 Base-Backbone interact. energy: -1.407 local terms energy: -249.481565 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -70.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -785.847199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.847199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.847199 (E_RNA) where: Base-Base interactions energy: -535.952 where: short stacking energy: -248.310 Base-Backbone interact. energy: -0.268 local terms energy: -249.627569 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -785.276482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.276482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.276482 (E_RNA) where: Base-Base interactions energy: -537.832 where: short stacking energy: -248.184 Base-Backbone interact. energy: 2.479 local terms energy: -249.922664 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -73.124 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -713.089763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.089763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.089763 (E_RNA) where: Base-Base interactions energy: -488.164 where: short stacking energy: -205.650 Base-Backbone interact. energy: 0.162 local terms energy: -225.087225 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -59.305 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -679.889747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.889747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.889747 (E_RNA) where: Base-Base interactions energy: -475.250 where: short stacking energy: -219.826 Base-Backbone interact. energy: 0.660 local terms energy: -205.299255 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -65.056 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -626.106386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.106386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.106386 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -172.193 Base-Backbone interact. energy: -1.087 local terms energy: -198.706514 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -46.472 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -542.633681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.633681 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -161.728 Base-Backbone interact. energy: 0.867 local terms energy: -180.557427 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -546.205230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205230 (E_RNA) where: Base-Base interactions energy: -341.038 where: short stacking energy: -157.014 Base-Backbone interact. energy: -1.011 local terms energy: -204.155540 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -445.270065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.270065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.270065 (E_RNA) where: Base-Base interactions energy: -273.937 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.720 local terms energy: -170.612912 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -22.232 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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -335.109096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.109096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.109096 (E_RNA) where: Base-Base interactions energy: -199.182 where: short stacking energy: -94.628 Base-Backbone interact. energy: 0.470 local terms energy: -136.397016 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -16.502 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -847.129195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.129195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.129195 (E_RNA) where: Base-Base interactions energy: -603.300 where: short stacking energy: -247.289 Base-Backbone interact. energy: -1.432 local terms energy: -242.397730 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -67.236 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: 409 Temperature: 0.950000 Total energy: -780.432547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.432547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.432547 (E_RNA) where: Base-Base interactions energy: -555.379 where: short stacking energy: -240.624 Base-Backbone interact. energy: -0.054 local terms energy: -224.999533 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -760.934596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.934596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.934596 (E_RNA) where: Base-Base interactions energy: -519.733 where: short stacking energy: -234.982 Base-Backbone interact. energy: -0.200 local terms energy: -241.001427 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -66.769 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: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -706.861973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.861973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.861973 (E_RNA) where: Base-Base interactions energy: -487.881 where: short stacking energy: -219.081 Base-Backbone interact. energy: -0.406 local terms energy: -218.574953 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -58.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -697.533460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.533460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.533460 (E_RNA) where: Base-Base interactions energy: -480.636 where: short stacking energy: -222.200 Base-Backbone interact. energy: 0.034 local terms energy: -216.930796 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -624.507003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.507003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.507003 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -179.235 Base-Backbone interact. energy: -0.405 local terms energy: -200.328866 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -30.878 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -544.444810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.444810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.444810 (E_RNA) where: Base-Base interactions energy: -357.463 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.644 local terms energy: -186.337917 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -500.389094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.389094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.389094 (E_RNA) where: Base-Base interactions energy: -342.318 where: short stacking energy: -143.774 Base-Backbone interact. energy: -1.848 local terms energy: -156.223936 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -425.882944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.882944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.882944 (E_RNA) where: Base-Base interactions energy: -284.755 where: short stacking energy: -114.677 Base-Backbone interact. energy: -0.862 local terms energy: -140.265781 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -317.274508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.274508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.274508 (E_RNA) where: Base-Base interactions energy: -178.673 where: short stacking energy: -86.202 Base-Backbone interact. energy: -1.028 local terms energy: -137.573300 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -838.167947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.167947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.167947 (E_RNA) where: Base-Base interactions energy: -584.726 where: short stacking energy: -244.004 Base-Backbone interact. energy: -0.507 local terms energy: -252.935501 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -782.007153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.007153 (E_RNA) where: Base-Base interactions energy: -536.989 where: short stacking energy: -238.817 Base-Backbone interact. energy: -0.859 local terms energy: -244.158412 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -738.795130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.795130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.795130 (E_RNA) where: Base-Base interactions energy: -511.597 where: short stacking energy: -223.578 Base-Backbone interact. energy: 0.178 local terms energy: -227.376502 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -62.069 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -708.787824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.787824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.787824 (E_RNA) where: Base-Base interactions energy: -481.547 where: short stacking energy: -223.261 Base-Backbone interact. energy: -0.573 local terms energy: -226.667411 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -65.533 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -704.744932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.744932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.744932 (E_RNA) where: Base-Base interactions energy: -478.489 where: short stacking energy: -214.261 Base-Backbone interact. energy: -0.258 local terms energy: -225.998778 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -71.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -628.802293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.802293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.802293 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -183.331 Base-Backbone interact. energy: -1.532 local terms energy: -200.862921 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -574.255616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.255616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255616 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.484 local terms energy: -194.828334 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -544.649629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649629 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -158.767 Base-Backbone interact. energy: 1.356 local terms energy: -165.700698 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -429.236710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.236710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.236710 (E_RNA) where: Base-Base interactions energy: -268.767 where: short stacking energy: -129.576 Base-Backbone interact. energy: 0.764 local terms energy: -161.233221 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -334.939902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.939902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.939902 (E_RNA) where: Base-Base interactions energy: -180.158 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.980 local terms energy: -153.801895 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -11.209 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -829.663669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.663669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.663669 (E_RNA) where: Base-Base interactions energy: -584.452 where: short stacking energy: -250.397 Base-Backbone interact. energy: -0.350 local terms energy: -244.862077 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -776.366779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.366779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.366779 (E_RNA) where: Base-Base interactions energy: -528.544 where: short stacking energy: -232.140 Base-Backbone interact. energy: 0.497 local terms energy: -248.319943 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -38.991 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -740.424708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.424708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.424708 (E_RNA) where: Base-Base interactions energy: -512.035 where: short stacking energy: -237.037 Base-Backbone interact. energy: -0.419 local terms energy: -227.970893 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -734.135980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.135980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.135980 (E_RNA) where: Base-Base interactions energy: -501.694 where: short stacking energy: -225.666 Base-Backbone interact. energy: 0.105 local terms energy: -232.546455 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -62.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -703.153184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.153184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.153184 (E_RNA) where: Base-Base interactions energy: -469.801 where: short stacking energy: -221.364 Base-Backbone interact. energy: 0.394 local terms energy: -233.746165 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -602.012388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012388 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -182.894 Base-Backbone interact. energy: 0.148 local terms energy: -197.310248 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -39.687 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -562.552086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552086 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -176.647 Base-Backbone interact. energy: -0.137 local terms energy: -163.963747 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -562.108209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.108209 (E_RNA) where: Base-Base interactions energy: -373.542 where: short stacking energy: -164.028 Base-Backbone interact. energy: 0.202 local terms energy: -188.767937 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -37.221 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: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -436.815311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.815311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.815311 (E_RNA) where: Base-Base interactions energy: -271.146 where: short stacking energy: -123.199 Base-Backbone interact. energy: 0.953 local terms energy: -166.622446 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -329.397002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.397002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.397002 (E_RNA) where: Base-Base interactions energy: -186.733 where: short stacking energy: -93.084 Base-Backbone interact. energy: 0.264 local terms energy: -142.928757 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -9.041 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -852.978255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.978255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.978255 (E_RNA) where: Base-Base interactions energy: -597.722 where: short stacking energy: -259.944 Base-Backbone interact. energy: -1.481 local terms energy: -253.775561 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -760.392759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.392759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.392759 (E_RNA) where: Base-Base interactions energy: -521.404 where: short stacking energy: -224.909 Base-Backbone interact. energy: -0.855 local terms energy: -238.133589 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -59.540 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -732.663729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.663729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.663729 (E_RNA) where: Base-Base interactions energy: -504.752 where: short stacking energy: -235.978 Base-Backbone interact. energy: -0.545 local terms energy: -227.366370 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -731.881094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.881094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.881094 (E_RNA) where: Base-Base interactions energy: -504.140 where: short stacking energy: -219.935 Base-Backbone interact. energy: -1.604 local terms energy: -226.137566 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -59.743 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -682.767300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.767300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.767300 (E_RNA) where: Base-Base interactions energy: -465.230 where: short stacking energy: -209.644 Base-Backbone interact. energy: -0.062 local terms energy: -217.475325 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -569.245500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.245500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.245500 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.209 local terms energy: -201.758708 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -38.372 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -595.121492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.121492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121492 (E_RNA) where: Base-Base interactions energy: -402.884 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.319 local terms energy: -191.918233 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -550.464409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464409 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -174.813 Base-Backbone interact. energy: -0.353 local terms energy: -157.340991 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -472.060670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.060670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.060670 (E_RNA) where: Base-Base interactions energy: -314.810 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.823 local terms energy: -156.428503 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -330.651851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.651851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.651851 (E_RNA) where: Base-Base interactions energy: -177.835 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.841 local terms energy: -151.975237 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -838.081720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.081720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.081720 (E_RNA) where: Base-Base interactions energy: -580.245 where: short stacking energy: -244.771 Base-Backbone interact. energy: -0.368 local terms energy: -257.469405 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -70.579 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -759.874053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.874053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.874053 (E_RNA) where: Base-Base interactions energy: -518.585 where: short stacking energy: -224.142 Base-Backbone interact. energy: -0.842 local terms energy: -240.447681 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -744.152282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.152282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.152282 (E_RNA) where: Base-Base interactions energy: -500.839 where: short stacking energy: -227.555 Base-Backbone interact. energy: -1.235 local terms energy: -242.078538 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -708.541780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.541780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.541780 (E_RNA) where: Base-Base interactions energy: -489.323 where: short stacking energy: -212.985 Base-Backbone interact. energy: -1.191 local terms energy: -218.027837 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -698.164863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.164863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.164863 (E_RNA) where: Base-Base interactions energy: -475.800 where: short stacking energy: -232.004 Base-Backbone interact. energy: -0.208 local terms energy: -222.156996 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -31.296 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -580.754385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754385 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.859 local terms energy: -193.777863 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -561.350036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.350036 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.777 local terms energy: -182.418623 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -565.743587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743587 (E_RNA) where: Base-Base interactions energy: -377.893 where: short stacking energy: -158.234 Base-Backbone interact. energy: -1.776 local terms energy: -186.074604 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -37.156 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: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -444.754608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.754608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.754608 (E_RNA) where: Base-Base interactions energy: -290.174 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.759 local terms energy: -153.821396 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -325.384885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.384885 (E_RNA) where: Base-Base interactions energy: -189.730 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.866 local terms energy: -134.788205 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -840.028759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.028759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.028759 (E_RNA) where: Base-Base interactions energy: -582.388 where: short stacking energy: -251.796 Base-Backbone interact. energy: -0.256 local terms energy: -257.384991 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -778.523528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.523528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.523528 (E_RNA) where: Base-Base interactions energy: -546.971 where: short stacking energy: -240.926 Base-Backbone interact. energy: -1.189 local terms energy: -230.363533 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -68.989 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -734.876978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.876978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.876978 (E_RNA) where: Base-Base interactions energy: -504.169 where: short stacking energy: -231.648 Base-Backbone interact. energy: -1.285 local terms energy: -229.422713 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -712.330895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.330895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.330895 (E_RNA) where: Base-Base interactions energy: -493.692 where: short stacking energy: -212.284 Base-Backbone interact. energy: -1.578 local terms energy: -217.060895 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -55.647 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -698.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.370090 (E_RNA) where: Base-Base interactions energy: -467.157 where: short stacking energy: -209.472 Base-Backbone interact. energy: -1.469 local terms energy: -229.744458 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -59.765 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -601.651834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651834 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -182.227 Base-Backbone interact. energy: 0.303 local terms energy: -196.777084 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -40.165 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: 414 Temperature: 1.200000 Total energy: -582.899924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.899924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899924 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -161.228 Base-Backbone interact. energy: -1.901 local terms energy: -167.538403 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -548.767988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767988 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.470 local terms energy: -176.005409 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -31.109 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -440.815136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.815136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.815136 (E_RNA) where: Base-Base interactions energy: -276.678 where: short stacking energy: -128.859 Base-Backbone interact. energy: -1.575 local terms energy: -162.562188 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -320.484598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.484598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.484598 (E_RNA) where: Base-Base interactions energy: -166.855 where: short stacking energy: -90.327 Base-Backbone interact. energy: -0.365 local terms energy: -153.264425 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -836.310008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.310008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.310008 (E_RNA) where: Base-Base interactions energy: -579.379 where: short stacking energy: -259.813 Base-Backbone interact. energy: -0.365 local terms energy: -256.565142 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -38.819 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -761.451698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.451698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.451698 (E_RNA) where: Base-Base interactions energy: -531.846 where: short stacking energy: -238.731 Base-Backbone interact. energy: -0.868 local terms energy: -228.738177 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -749.066248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.066248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.066248 (E_RNA) where: Base-Base interactions energy: -511.327 where: short stacking energy: -233.128 Base-Backbone interact. energy: -0.712 local terms energy: -237.027357 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -29.307 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -726.955541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.955541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.955541 (E_RNA) where: Base-Base interactions energy: -490.191 where: short stacking energy: -216.708 Base-Backbone interact. energy: -2.042 local terms energy: -234.721972 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -676.698033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.698033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.698033 (E_RNA) where: Base-Base interactions energy: -458.834 where: short stacking energy: -214.286 Base-Backbone interact. energy: -0.193 local terms energy: -217.670301 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -593.295672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.295672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295672 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.908 local terms energy: -188.974511 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -586.503249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503249 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -189.732 Base-Backbone interact. energy: 0.535 local terms energy: -173.173482 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -540.886515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886515 (E_RNA) where: Base-Base interactions energy: -344.453 where: short stacking energy: -152.578 Base-Backbone interact. energy: -2.003 local terms energy: -194.430135 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -444.866040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866040 (E_RNA) where: Base-Base interactions energy: -293.931 where: short stacking energy: -127.232 Base-Backbone interact. energy: -1.162 local terms energy: -149.773145 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -356.470780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.470780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.470780 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -98.124 Base-Backbone interact. energy: -1.002 local terms energy: -129.735870 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -833.495279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.495279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.495279 (E_RNA) where: Base-Base interactions energy: -579.911 where: short stacking energy: -250.607 Base-Backbone interact. energy: -0.356 local terms energy: -253.229042 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -70.245 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -779.839989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.839989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.839989 (E_RNA) where: Base-Base interactions energy: -540.218 where: short stacking energy: -239.203 Base-Backbone interact. energy: -0.809 local terms energy: -238.813691 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -67.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -744.528335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.528335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.528335 (E_RNA) where: Base-Base interactions energy: -501.265 where: short stacking energy: -223.891 Base-Backbone interact. energy: -0.642 local terms energy: -242.621887 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -736.298033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.298033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.298033 (E_RNA) where: Base-Base interactions energy: -509.049 where: short stacking energy: -236.142 Base-Backbone interact. energy: -0.387 local terms energy: -226.862194 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -700.506510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.506510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.506510 (E_RNA) where: Base-Base interactions energy: -472.238 where: short stacking energy: -218.021 Base-Backbone interact. energy: 3.121 local terms energy: -231.389276 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -606.984145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984145 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -181.711 Base-Backbone interact. energy: -0.644 local terms energy: -193.443546 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -40.168 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -609.160586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.160586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.160586 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -204.464 Base-Backbone interact. energy: 4.109 local terms energy: -182.993144 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -542.400371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400371 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -159.841 Base-Backbone interact. energy: 0.829 local terms energy: -154.728304 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -357.143517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.143517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.143517 (E_RNA) where: Base-Base interactions energy: -207.933 where: short stacking energy: -111.676 Base-Backbone interact. energy: -0.772 local terms energy: -148.438995 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -429.558419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.558419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.558419 (E_RNA) where: Base-Base interactions energy: -267.439 where: short stacking energy: -126.713 Base-Backbone interact. energy: -0.727 local terms energy: -161.392773 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -26.751 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: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -831.254363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.254363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.254363 (E_RNA) where: Base-Base interactions energy: -584.032 where: short stacking energy: -255.788 Base-Backbone interact. energy: -0.417 local terms energy: -246.804963 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -781.195026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.195026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.195026 (E_RNA) where: Base-Base interactions energy: -549.680 where: short stacking energy: -236.214 Base-Backbone interact. energy: -0.985 local terms energy: -230.530608 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -73.635 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -748.398308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.398308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.398308 (E_RNA) where: Base-Base interactions energy: -519.110 where: short stacking energy: -235.808 Base-Backbone interact. energy: 0.021 local terms energy: -229.309014 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -61.443 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: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -740.125373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.125373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.125373 (E_RNA) where: Base-Base interactions energy: -497.260 where: short stacking energy: -232.937 Base-Backbone interact. energy: -0.741 local terms energy: -242.124210 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -70.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -698.212629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.212629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.212629 (E_RNA) where: Base-Base interactions energy: -472.718 where: short stacking energy: -212.776 Base-Backbone interact. energy: -0.849 local terms energy: -224.645351 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -587.705264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.705264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705264 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -174.745 Base-Backbone interact. energy: 0.201 local terms energy: -194.125289 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.315 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -617.937847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.937847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.937847 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -187.507 Base-Backbone interact. energy: -1.731 local terms energy: -204.744791 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -555.702842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.702842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.702842 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -166.572 Base-Backbone interact. energy: -1.146 local terms energy: -182.979128 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -342.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.294795 (E_RNA) where: Base-Base interactions energy: -201.507 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.534 local terms energy: -140.253514 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.847 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: 417 Temperature: 1.350000 Total energy: -432.642777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.642777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.642777 (E_RNA) where: Base-Base interactions energy: -268.212 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.679 local terms energy: -163.752125 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -29.372 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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -838.639046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.639046 (E_RNA) where: Base-Base interactions energy: -579.634 where: short stacking energy: -256.344 Base-Backbone interact. energy: -0.259 local terms energy: -258.746370 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -73.611 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: 418 Temperature: 0.950000 Total energy: -774.717283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.717283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.717283 (E_RNA) where: Base-Base interactions energy: -542.621 where: short stacking energy: -225.064 Base-Backbone interact. energy: -1.378 local terms energy: -230.719009 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -34.105 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: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -745.857425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.857425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.857425 (E_RNA) where: Base-Base interactions energy: -507.991 where: short stacking energy: -225.562 Base-Backbone interact. energy: 0.974 local terms energy: -238.840638 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -726.964977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.964977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.964977 (E_RNA) where: Base-Base interactions energy: -499.782 where: short stacking energy: -234.225 Base-Backbone interact. energy: 6.488 local terms energy: -233.671072 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -65.534 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -690.423095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.423095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.423095 (E_RNA) where: Base-Base interactions energy: -460.524 where: short stacking energy: -219.735 Base-Backbone interact. energy: -0.239 local terms energy: -229.660810 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -602.125295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.125295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.125295 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -184.514 Base-Backbone interact. energy: 2.372 local terms energy: -193.287157 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -616.258692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.258692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.258692 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -205.919 Base-Backbone interact. energy: -0.353 local terms energy: -187.198468 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -52.567 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -544.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446269 (E_RNA) where: Base-Base interactions energy: -366.524 where: short stacking energy: -169.956 Base-Backbone interact. energy: 1.024 local terms energy: -178.946500 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -39.130 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -407.958662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.958662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.958662 (E_RNA) where: Base-Base interactions energy: -281.120 where: short stacking energy: -119.145 Base-Backbone interact. energy: -2.071 local terms energy: -124.767889 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -306.312528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.312528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.312528 (E_RNA) where: Base-Base interactions energy: -188.767 where: short stacking energy: -94.718 Base-Backbone interact. energy: 2.317 local terms energy: -119.862830 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -834.910755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.910755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.910755 (E_RNA) where: Base-Base interactions energy: -586.329 where: short stacking energy: -258.151 Base-Backbone interact. energy: -0.486 local terms energy: -248.096427 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -75.061 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -770.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.852929 (E_RNA) where: Base-Base interactions energy: -533.524 where: short stacking energy: -242.180 Base-Backbone interact. energy: -1.283 local terms energy: -236.045589 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -736.912196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.912196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.912196 (E_RNA) where: Base-Base interactions energy: -504.786 where: short stacking energy: -220.611 Base-Backbone interact. energy: -0.944 local terms energy: -231.181621 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -30.282 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -721.633427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.633427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.633427 (E_RNA) where: Base-Base interactions energy: -496.896 where: short stacking energy: -227.797 Base-Backbone interact. energy: -0.608 local terms energy: -224.129254 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -664.106059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.106059 (E_RNA) where: Base-Base interactions energy: -465.838 where: short stacking energy: -203.363 Base-Backbone interact. energy: -0.109 local terms energy: -198.158366 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -595.383800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.383800 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.393 local terms energy: -188.354285 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -45.182 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -579.216631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216631 (E_RNA) where: Base-Base interactions energy: -379.473 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.643 local terms energy: -199.100302 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -522.070323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.070323 (E_RNA) where: Base-Base interactions energy: -345.059 where: short stacking energy: -148.431 Base-Backbone interact. energy: 0.958 local terms energy: -177.970084 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -30.910 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -438.737959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.737959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.737959 (E_RNA) where: Base-Base interactions energy: -286.447 where: short stacking energy: -128.680 Base-Backbone interact. energy: -1.745 local terms energy: -150.545031 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -19.757 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: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -335.332497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332497 (E_RNA) where: Base-Base interactions energy: -188.368 where: short stacking energy: -94.087 Base-Backbone interact. energy: 2.673 local terms energy: -149.637659 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -17.265 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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -784.878000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.878000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.878000 (E_RNA) where: Base-Base interactions energy: -549.819 where: short stacking energy: -230.163 Base-Backbone interact. energy: -0.110 local terms energy: -234.948330 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -70.646 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: 420 Temperature: 0.950000 Total energy: -811.090594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.090594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.090594 (E_RNA) where: Base-Base interactions energy: -579.665 where: short stacking energy: -252.430 Base-Backbone interact. energy: -1.217 local terms energy: -230.208950 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -729.199111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.199111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.199111 (E_RNA) where: Base-Base interactions energy: -500.995 where: short stacking energy: -223.886 Base-Backbone interact. energy: 0.153 local terms energy: -228.356983 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -64.720 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -719.699982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.699982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.699982 (E_RNA) where: Base-Base interactions energy: -502.283 where: short stacking energy: -224.873 Base-Backbone interact. energy: -0.587 local terms energy: -216.829808 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -613.354827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.354827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.354827 (E_RNA) where: Base-Base interactions energy: -408.984 where: short stacking energy: -177.134 Base-Backbone interact. energy: -1.987 local terms energy: -202.383541 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -43.627 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -654.247699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.247699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.247699 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -196.770 Base-Backbone interact. energy: 1.358 local terms energy: -208.944900 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -602.710403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.710403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710403 (E_RNA) where: Base-Base interactions energy: -400.036 where: short stacking energy: -188.104 Base-Backbone interact. energy: -0.254 local terms energy: -202.420315 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -39.667 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -542.020217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.020217 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -156.608 Base-Backbone interact. energy: 0.698 local terms energy: -172.186279 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -29.040 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -440.965685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.965685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.965685 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.748 local terms energy: -147.866504 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -19.429 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -336.710732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.710732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.710732 (E_RNA) where: Base-Base interactions energy: -179.513 where: short stacking energy: -87.831 Base-Backbone interact. energy: 0.118 local terms energy: -157.315811 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -792.325648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.325648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.325648 (E_RNA) where: Base-Base interactions energy: -539.135 where: short stacking energy: -243.943 Base-Backbone interact. energy: -0.219 local terms energy: -252.971880 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -72.403 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -835.478647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.478647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.478647 (E_RNA) where: Base-Base interactions energy: -584.274 where: short stacking energy: -254.994 Base-Backbone interact. energy: -0.408 local terms energy: -250.796759 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -721.969475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.969475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.969475 (E_RNA) where: Base-Base interactions energy: -496.561 where: short stacking energy: -212.261 Base-Backbone interact. energy: 0.955 local terms energy: -226.363668 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -64.173 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -704.383051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.383051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.383051 (E_RNA) where: Base-Base interactions energy: -485.422 where: short stacking energy: -209.010 Base-Backbone interact. energy: -0.565 local terms energy: -218.396434 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -632.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.522546 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.621 local terms energy: -205.491894 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -668.826340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.826340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.826340 (E_RNA) where: Base-Base interactions energy: -459.552 where: short stacking energy: -195.062 Base-Backbone interact. energy: -1.299 local terms energy: -207.975420 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -600.635762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635762 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -197.211 Base-Backbone interact. energy: -1.038 local terms energy: -185.239603 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -41.263 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: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -526.946650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.946650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.946650 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -146.227 Base-Backbone interact. energy: -1.287 local terms energy: -173.758118 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -28.913 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: 421 Temperature: 1.300000 Total energy: -445.888660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.888660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.888660 (E_RNA) where: Base-Base interactions energy: -292.094 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.718 local terms energy: -153.076474 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -355.306088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.306088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.306088 (E_RNA) where: Base-Base interactions energy: -199.622 where: short stacking energy: -92.994 Base-Backbone interact. energy: -1.696 local terms energy: -153.988039 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -11.374 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -834.551279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.551279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.551279 (E_RNA) where: Base-Base interactions energy: -587.069 where: short stacking energy: -257.377 Base-Backbone interact. energy: 0.723 local terms energy: -248.205783 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -757.285012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.285012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.285012 (E_RNA) where: Base-Base interactions energy: -521.098 where: short stacking energy: -231.662 Base-Backbone interact. energy: -2.040 local terms energy: -234.146866 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -67.705 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: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -718.299916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.299916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.299916 (E_RNA) where: Base-Base interactions energy: -483.783 where: short stacking energy: -216.804 Base-Backbone interact. energy: 0.688 local terms energy: -235.204672 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -33.941 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -714.441355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.441355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.441355 (E_RNA) where: Base-Base interactions energy: -476.263 where: short stacking energy: -207.794 Base-Backbone interact. energy: -0.713 local terms energy: -237.465165 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -690.499002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.499002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.499002 (E_RNA) where: Base-Base interactions energy: -490.905 where: short stacking energy: -217.115 Base-Backbone interact. energy: 0.454 local terms energy: -200.048311 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -624.839630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.839630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.839630 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -201.186 Base-Backbone interact. energy: -0.681 local terms energy: -194.370287 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -588.475322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475322 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -174.794 Base-Backbone interact. energy: -1.387 local terms energy: -196.564462 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -41.542 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -547.222765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.222765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.222765 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -156.234 Base-Backbone interact. energy: -1.236 local terms energy: -171.482146 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -422.708873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.708873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.708873 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.618 local terms energy: -157.394766 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -378.893797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.893797 (E_RNA) where: Base-Base interactions energy: -242.473 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.385 local terms energy: -136.036086 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -838.344856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.344856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.344856 (E_RNA) where: Base-Base interactions energy: -584.959 where: short stacking energy: -246.777 Base-Backbone interact. energy: 0.461 local terms energy: -253.847109 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -73.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -750.602043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.602043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.602043 (E_RNA) where: Base-Base interactions energy: -525.186 where: short stacking energy: -226.706 Base-Backbone interact. energy: -0.210 local terms energy: -225.205294 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -734.851997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.851997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.851997 (E_RNA) where: Base-Base interactions energy: -500.979 where: short stacking energy: -237.762 Base-Backbone interact. energy: -1.748 local terms energy: -232.125588 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -63.528 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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -712.946121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.946121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.946121 (E_RNA) where: Base-Base interactions energy: -494.966 where: short stacking energy: -219.826 Base-Backbone interact. energy: -0.349 local terms energy: -217.631362 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -34.919 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -658.245330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.245330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.245330 (E_RNA) where: Base-Base interactions energy: -454.374 where: short stacking energy: -215.040 Base-Backbone interact. energy: -0.348 local terms energy: -203.523197 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -615.605849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.605849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.605849 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -185.653 Base-Backbone interact. energy: 1.346 local terms energy: -205.984189 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -40.207 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -558.206903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206903 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -166.338 Base-Backbone interact. energy: -2.017 local terms energy: -194.456420 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -502.782644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.782644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782644 (E_RNA) where: Base-Base interactions energy: -332.842 where: short stacking energy: -146.809 Base-Backbone interact. energy: 0.936 local terms energy: -170.876301 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -27.214 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -412.008655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.008655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.008655 (E_RNA) where: Base-Base interactions energy: -269.252 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.560 local terms energy: -142.196298 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -19.345 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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -365.185471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.185471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.185471 (E_RNA) where: Base-Base interactions energy: -215.662 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.699 local terms energy: -148.823869 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -12.873 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -832.680856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.680856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.680856 (E_RNA) where: Base-Base interactions energy: -588.218 where: short stacking energy: -256.503 Base-Backbone interact. energy: -0.360 local terms energy: -244.103475 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -760.206601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.206601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.206601 (E_RNA) where: Base-Base interactions energy: -528.396 where: short stacking energy: -226.737 Base-Backbone interact. energy: -0.158 local terms energy: -231.652339 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -61.715 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -761.092621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.092621 (E_RNA) where: Base-Base interactions energy: -524.184 where: short stacking energy: -235.866 Base-Backbone interact. energy: -2.374 local terms energy: -234.535293 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -34.421 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: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -716.950289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.950289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.950289 (E_RNA) where: Base-Base interactions energy: -490.199 where: short stacking energy: -224.716 Base-Backbone interact. energy: -1.337 local terms energy: -225.414579 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -62.844 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -659.318116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.318116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.318116 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -196.676 Base-Backbone interact. energy: -2.182 local terms energy: -211.601971 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -643.016454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.016454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.016454 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -185.399 Base-Backbone interact. energy: -1.783 local terms energy: -202.199268 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -44.102 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -530.536504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.536504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.536504 (E_RNA) where: Base-Base interactions energy: -334.198 where: short stacking energy: -141.235 Base-Backbone interact. energy: -1.132 local terms energy: -195.206488 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -29.203 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -593.822564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.822564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822564 (E_RNA) where: Base-Base interactions energy: -390.249 where: short stacking energy: -173.551 Base-Backbone interact. energy: -1.101 local terms energy: -202.472929 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -408.685232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.685232 (E_RNA) where: Base-Base interactions energy: -245.054 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.717 local terms energy: -162.914690 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -314.601204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.601204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.601204 (E_RNA) where: Base-Base interactions energy: -162.533 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.028 local terms energy: -152.040266 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -830.542284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.542284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.542284 (E_RNA) where: Base-Base interactions energy: -576.432 where: short stacking energy: -243.816 Base-Backbone interact. energy: 1.306 local terms energy: -255.416819 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -69.675 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -762.850528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.850528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.850528 (E_RNA) where: Base-Base interactions energy: -521.506 where: short stacking energy: -233.283 Base-Backbone interact. energy: -1.176 local terms energy: -240.167950 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -750.463277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.463277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.463277 (E_RNA) where: Base-Base interactions energy: -514.976 where: short stacking energy: -218.484 Base-Backbone interact. energy: -0.602 local terms energy: -234.885057 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -708.971357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.971357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.971357 (E_RNA) where: Base-Base interactions energy: -472.814 where: short stacking energy: -214.722 Base-Backbone interact. energy: -0.151 local terms energy: -236.006845 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -61.801 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -681.607840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.607840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.607840 (E_RNA) where: Base-Base interactions energy: -485.312 where: short stacking energy: -219.881 Base-Backbone interact. energy: -0.623 local terms energy: -195.672632 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -65.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -607.393480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393480 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -179.936 Base-Backbone interact. energy: 0.022 local terms energy: -203.064178 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -550.788719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.788719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.788719 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.257 local terms energy: -178.960616 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -610.144512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.144512 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -188.010 Base-Backbone interact. energy: -0.295 local terms energy: -203.268562 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -424.881115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.881115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.881115 (E_RNA) where: Base-Base interactions energy: -281.298 where: short stacking energy: -127.732 Base-Backbone interact. energy: 0.099 local terms energy: -143.682867 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -307.863053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.863053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.863053 (E_RNA) where: Base-Base interactions energy: -172.454 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.610 local terms energy: -134.799044 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: 8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -828.152822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.152822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.152822 (E_RNA) where: Base-Base interactions energy: -584.451 where: short stacking energy: -250.166 Base-Backbone interact. energy: -0.566 local terms energy: -243.136235 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -71.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -764.648251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.648251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.648251 (E_RNA) where: Base-Base interactions energy: -525.822 where: short stacking energy: -231.499 Base-Backbone interact. energy: -0.966 local terms energy: -237.859546 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -714.412777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.412777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.412777 (E_RNA) where: Base-Base interactions energy: -476.402 where: short stacking energy: -233.376 Base-Backbone interact. energy: 0.473 local terms energy: -238.483618 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -66.360 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: 426 Temperature: 1.050000 Total energy: -708.246835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.246835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.246835 (E_RNA) where: Base-Base interactions energy: -498.006 where: short stacking energy: -221.304 Base-Backbone interact. energy: -1.049 local terms energy: -209.192295 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -51.983 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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -661.627352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.627352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.627352 (E_RNA) where: Base-Base interactions energy: -456.509 where: short stacking energy: -201.980 Base-Backbone interact. energy: -0.652 local terms energy: -204.466654 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -55.505 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -618.830457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.830457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.830457 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -190.612 Base-Backbone interact. energy: -0.309 local terms energy: -201.197495 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -620.716011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.716011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.716011 (E_RNA) where: Base-Base interactions energy: -403.267 where: short stacking energy: -182.370 Base-Backbone interact. energy: -0.207 local terms energy: -217.242281 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.624 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -520.348656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.348656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.348656 (E_RNA) where: Base-Base interactions energy: -356.060 where: short stacking energy: -157.896 Base-Backbone interact. energy: -1.021 local terms energy: -163.268039 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -415.648595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.648595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.648595 (E_RNA) where: Base-Base interactions energy: -262.699 where: short stacking energy: -119.890 Base-Backbone interact. energy: -0.355 local terms energy: -152.594631 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -337.319549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.319549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.319549 (E_RNA) where: Base-Base interactions energy: -196.167 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.589 local terms energy: -140.562832 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -9.496 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -822.507049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.507049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.507049 (E_RNA) where: Base-Base interactions energy: -574.648 where: short stacking energy: -239.545 Base-Backbone interact. energy: -0.406 local terms energy: -247.453207 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -72.563 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -761.583599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.583599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.583599 (E_RNA) where: Base-Base interactions energy: -523.439 where: short stacking energy: -230.308 Base-Backbone interact. energy: -0.321 local terms energy: -237.823364 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -64.817 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -716.462470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.462470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.462470 (E_RNA) where: Base-Base interactions energy: -493.640 where: short stacking energy: -226.226 Base-Backbone interact. energy: -0.487 local terms energy: -222.335130 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -669.788879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.788879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.788879 (E_RNA) where: Base-Base interactions energy: -449.213 where: short stacking energy: -201.038 Base-Backbone interact. energy: -0.154 local terms energy: -220.421923 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -57.787 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -667.469684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.469684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.469684 (E_RNA) where: Base-Base interactions energy: -454.180 where: short stacking energy: -196.369 Base-Backbone interact. energy: -0.010 local terms energy: -213.279017 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -48.721 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -595.686170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686170 (E_RNA) where: Base-Base interactions energy: -388.808 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.291 local terms energy: -206.587357 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -45.325 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: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -643.900650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.900650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.900650 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -200.426 Base-Backbone interact. energy: -0.299 local terms energy: -207.556384 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -53.750 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -507.712851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.712851 (E_RNA) where: Base-Base interactions energy: -333.299 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.614 local terms energy: -173.800263 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -33.516 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -392.956884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.956884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.956884 (E_RNA) where: Base-Base interactions energy: -237.575 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.486 local terms energy: -154.895537 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -20.776 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -331.635434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.635434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.635434 (E_RNA) where: Base-Base interactions energy: -189.758 where: short stacking energy: -75.308 Base-Backbone interact. energy: -1.550 local terms energy: -140.327445 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -822.320434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.320434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.320434 (E_RNA) where: Base-Base interactions energy: -574.387 where: short stacking energy: -249.255 Base-Backbone interact. energy: 0.810 local terms energy: -248.742684 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -66.905 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -743.160611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.160611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.160611 (E_RNA) where: Base-Base interactions energy: -526.154 where: short stacking energy: -226.331 Base-Backbone interact. energy: 0.259 local terms energy: -217.265450 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -56.432 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -713.424993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.424993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.424993 (E_RNA) where: Base-Base interactions energy: -488.408 where: short stacking energy: -225.629 Base-Backbone interact. energy: -1.206 local terms energy: -223.810968 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -69.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -701.221375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.221375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.221375 (E_RNA) where: Base-Base interactions energy: -471.831 where: short stacking energy: -207.337 Base-Backbone interact. energy: 0.975 local terms energy: -230.365622 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -59.373 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -673.042415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.042415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.042415 (E_RNA) where: Base-Base interactions energy: -468.278 where: short stacking energy: -208.444 Base-Backbone interact. energy: -0.522 local terms energy: -204.242902 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -592.168779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168779 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -170.091 Base-Backbone interact. energy: -1.327 local terms energy: -195.727427 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -40.351 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -616.114403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.114403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.114403 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -191.815 Base-Backbone interact. energy: -0.837 local terms energy: -190.430364 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -47.878 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -532.240057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.240057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240057 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.414 local terms energy: -177.243110 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -34.714 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -360.238193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.238193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.238193 (E_RNA) where: Base-Base interactions energy: -205.561 where: short stacking energy: -118.656 Base-Backbone interact. energy: 0.579 local terms energy: -155.256373 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -380.055858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.055858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.055858 (E_RNA) where: Base-Base interactions energy: -232.959 where: short stacking energy: -109.162 Base-Backbone interact. energy: -0.670 local terms energy: -146.426942 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -838.965132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.965132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.965132 (E_RNA) where: Base-Base interactions energy: -588.783 where: short stacking energy: -258.782 Base-Backbone interact. energy: -0.205 local terms energy: -249.977197 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -753.270561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.270561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.270561 (E_RNA) where: Base-Base interactions energy: -512.731 where: short stacking energy: -224.666 Base-Backbone interact. energy: -1.095 local terms energy: -239.444297 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -31.483 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -723.867308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.867308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.867308 (E_RNA) where: Base-Base interactions energy: -481.036 where: short stacking energy: -228.103 Base-Backbone interact. energy: -0.727 local terms energy: -242.104418 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -699.322353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.322353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.322353 (E_RNA) where: Base-Base interactions energy: -478.162 where: short stacking energy: -212.168 Base-Backbone interact. energy: -1.951 local terms energy: -219.208744 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -676.487673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.487673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.487673 (E_RNA) where: Base-Base interactions energy: -459.790 where: short stacking energy: -213.606 Base-Backbone interact. energy: -0.432 local terms energy: -216.265593 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -66.255 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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -664.869286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.869286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.869286 (E_RNA) where: Base-Base interactions energy: -463.593 where: short stacking energy: -203.169 Base-Backbone interact. energy: 0.043 local terms energy: -201.319584 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -573.430759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430759 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -167.264 Base-Backbone interact. energy: 2.730 local terms energy: -172.793218 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -549.085133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.085133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085133 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.479 local terms energy: -169.029605 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -338.366013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.366013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.366013 (E_RNA) where: Base-Base interactions energy: -197.626 where: short stacking energy: -109.285 Base-Backbone interact. energy: -2.665 local terms energy: -138.075634 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -395.119832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.119832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.119832 (E_RNA) where: Base-Base interactions energy: -253.079 where: short stacking energy: -128.986 Base-Backbone interact. energy: -0.637 local terms energy: -141.404191 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -837.442929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.442929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.442929 (E_RNA) where: Base-Base interactions energy: -593.554 where: short stacking energy: -253.642 Base-Backbone interact. energy: 0.347 local terms energy: -244.236481 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -756.362751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.362751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.362751 (E_RNA) where: Base-Base interactions energy: -531.067 where: short stacking energy: -230.922 Base-Backbone interact. energy: -1.811 local terms energy: -223.484191 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -731.378797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.378797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.378797 (E_RNA) where: Base-Base interactions energy: -492.107 where: short stacking energy: -232.483 Base-Backbone interact. energy: -1.409 local terms energy: -237.862562 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -70.668 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -713.738550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.738550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.738550 (E_RNA) where: Base-Base interactions energy: -485.147 where: short stacking energy: -222.547 Base-Backbone interact. energy: -0.266 local terms energy: -228.325950 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -664.687449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.687449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.687449 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -211.637 Base-Backbone interact. energy: -0.996 local terms energy: -218.375779 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -55.122 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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -653.132628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.132628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.132628 (E_RNA) where: Base-Base interactions energy: -443.258 where: short stacking energy: -187.656 Base-Backbone interact. energy: -1.353 local terms energy: -208.521773 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -607.108520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.108520 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -176.321 Base-Backbone interact. energy: 0.098 local terms energy: -193.758723 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -501.629493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.629493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.629493 (E_RNA) where: Base-Base interactions energy: -329.048 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.998 local terms energy: -171.583781 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -401.580100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.580100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.580100 (E_RNA) where: Base-Base interactions energy: -246.816 where: short stacking energy: -127.960 Base-Backbone interact. energy: 0.782 local terms energy: -155.545359 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -325.081383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.081383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.081383 (E_RNA) where: Base-Base interactions energy: -188.532 where: short stacking energy: -87.899 Base-Backbone interact. energy: 2.069 local terms energy: -138.618193 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -13.068 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -839.518727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.518727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.518727 (E_RNA) where: Base-Base interactions energy: -586.295 where: short stacking energy: -253.228 Base-Backbone interact. energy: -0.546 local terms energy: -252.677424 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -74.719 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: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -767.557077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.557077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.557077 (E_RNA) where: Base-Base interactions energy: -530.003 where: short stacking energy: -220.553 Base-Backbone interact. energy: -0.263 local terms energy: -237.291448 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -720.499137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.499137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.499137 (E_RNA) where: Base-Base interactions energy: -482.757 where: short stacking energy: -220.659 Base-Backbone interact. energy: -0.734 local terms energy: -237.008385 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -709.857271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.857271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.857271 (E_RNA) where: Base-Base interactions energy: -496.122 where: short stacking energy: -228.388 Base-Backbone interact. energy: 2.091 local terms energy: -215.826356 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -683.924710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.924710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.924710 (E_RNA) where: Base-Base interactions energy: -469.613 where: short stacking energy: -205.347 Base-Backbone interact. energy: -0.415 local terms energy: -213.896825 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -666.240879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.240879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.240879 (E_RNA) where: Base-Base interactions energy: -454.354 where: short stacking energy: -215.878 Base-Backbone interact. energy: -0.430 local terms energy: -211.457168 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -604.072228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072228 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -178.237 Base-Backbone interact. energy: -1.461 local terms energy: -190.425397 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -518.369617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.369617 (E_RNA) where: Base-Base interactions energy: -341.455 where: short stacking energy: -152.602 Base-Backbone interact. energy: 0.013 local terms energy: -176.927698 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -420.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.038444 (E_RNA) where: Base-Base interactions energy: -281.392 where: short stacking energy: -123.933 Base-Backbone interact. energy: -1.387 local terms energy: -137.259841 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -322.903264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.903264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.903264 (E_RNA) where: Base-Base interactions energy: -185.047 where: short stacking energy: -86.343 Base-Backbone interact. energy: -0.011 local terms energy: -137.845343 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: 0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -835.339719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.339719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.339719 (E_RNA) where: Base-Base interactions energy: -600.936 where: short stacking energy: -258.569 Base-Backbone interact. energy: 0.344 local terms energy: -234.748037 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -72.712 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -768.503941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.503941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.503941 (E_RNA) where: Base-Base interactions energy: -532.442 where: short stacking energy: -236.287 Base-Backbone interact. energy: -0.224 local terms energy: -235.837803 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -39.068 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: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -727.621996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.621996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.621996 (E_RNA) where: Base-Base interactions energy: -493.544 where: short stacking energy: -211.409 Base-Backbone interact. energy: -0.878 local terms energy: -233.200492 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -707.922616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.922616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.922616 (E_RNA) where: Base-Base interactions energy: -483.990 where: short stacking energy: -228.823 Base-Backbone interact. energy: -1.310 local terms energy: -222.623380 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -63.836 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -682.730656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.730656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.730656 (E_RNA) where: Base-Base interactions energy: -469.518 where: short stacking energy: -213.854 Base-Backbone interact. energy: -0.475 local terms energy: -212.738130 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -59.221 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: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -659.548147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.548147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.548147 (E_RNA) where: Base-Base interactions energy: -446.610 where: short stacking energy: -212.279 Base-Backbone interact. energy: -0.532 local terms energy: -212.406024 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -580.252141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252141 (E_RNA) where: Base-Base interactions energy: -380.093 where: short stacking energy: -174.443 Base-Backbone interact. energy: -1.882 local terms energy: -198.276756 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -40.155 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -566.910749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.910749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910749 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -168.013 Base-Backbone interact. energy: -1.563 local terms energy: -181.608735 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -41.911 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -472.957394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957394 (E_RNA) where: Base-Base interactions energy: -315.926 where: short stacking energy: -160.772 Base-Backbone interact. energy: 3.783 local terms energy: -160.814291 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -300.398421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.398421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.398421 (E_RNA) where: Base-Base interactions energy: -169.190 where: short stacking energy: -83.906 Base-Backbone interact. energy: -0.284 local terms energy: -130.924289 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -1.022 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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -837.855979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.855979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.855979 (E_RNA) where: Base-Base interactions energy: -577.523 where: short stacking energy: -250.131 Base-Backbone interact. energy: -1.245 local terms energy: -259.088568 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -779.074569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.074569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.074569 (E_RNA) where: Base-Base interactions energy: -529.500 where: short stacking energy: -231.365 Base-Backbone interact. energy: -0.356 local terms energy: -249.218741 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -72.871 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -727.842576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.842576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.842576 (E_RNA) where: Base-Base interactions energy: -500.735 where: short stacking energy: -227.237 Base-Backbone interact. energy: -0.345 local terms energy: -226.762764 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -686.590369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.590369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.590369 (E_RNA) where: Base-Base interactions energy: -464.985 where: short stacking energy: -233.498 Base-Backbone interact. energy: -0.869 local terms energy: -220.736294 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -704.807186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.807186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.807186 (E_RNA) where: Base-Base interactions energy: -476.961 where: short stacking energy: -213.565 Base-Backbone interact. energy: -0.872 local terms energy: -226.973955 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -659.961349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.961349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.961349 (E_RNA) where: Base-Base interactions energy: -444.281 where: short stacking energy: -197.791 Base-Backbone interact. energy: -0.411 local terms energy: -215.269636 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -59.392 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -570.816065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.816065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816065 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.886 local terms energy: -175.233543 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -23.241 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -587.290402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.290402 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -169.676 Base-Backbone interact. energy: -1.666 local terms energy: -178.479087 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -41.521 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -456.205834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.205834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.205834 (E_RNA) where: Base-Base interactions energy: -290.726 where: short stacking energy: -136.234 Base-Backbone interact. energy: 0.762 local terms energy: -166.241566 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -331.942649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.942649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.942649 (E_RNA) where: Base-Base interactions energy: -181.958 where: short stacking energy: -101.649 Base-Backbone interact. energy: -0.828 local terms energy: -149.156208 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -832.407775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.407775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.407775 (E_RNA) where: Base-Base interactions energy: -575.150 where: short stacking energy: -242.834 Base-Backbone interact. energy: -0.335 local terms energy: -256.922855 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -67.871 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -773.971622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.971622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.971622 (E_RNA) where: Base-Base interactions energy: -529.279 where: short stacking energy: -238.177 Base-Backbone interact. energy: -0.668 local terms energy: -244.024744 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -69.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -754.155304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.155304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.155304 (E_RNA) where: Base-Base interactions energy: -522.979 where: short stacking energy: -230.879 Base-Backbone interact. energy: -0.501 local terms energy: -230.676182 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -710.873694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.873694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.873694 (E_RNA) where: Base-Base interactions energy: -483.112 where: short stacking energy: -219.186 Base-Backbone interact. energy: -0.542 local terms energy: -227.219447 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -717.416235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.416235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.416235 (E_RNA) where: Base-Base interactions energy: -482.115 where: short stacking energy: -219.376 Base-Backbone interact. energy: -1.088 local terms energy: -234.212653 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -649.538939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.538939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.538939 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -205.142 Base-Backbone interact. energy: -1.494 local terms energy: -214.075733 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -58.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -603.681493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.681493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681493 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.243 local terms energy: -192.756875 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -629.001494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.001494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.001494 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -191.859 Base-Backbone interact. energy: -1.549 local terms energy: -203.589720 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -476.039982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.039982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.039982 (E_RNA) where: Base-Base interactions energy: -307.689 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.590 local terms energy: -167.761219 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -321.075545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.075545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.075545 (E_RNA) where: Base-Base interactions energy: -178.554 where: short stacking energy: -95.811 Base-Backbone interact. energy: -0.847 local terms energy: -141.674386 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -841.244445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.244445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.244445 (E_RNA) where: Base-Base interactions energy: -595.124 where: short stacking energy: -249.870 Base-Backbone interact. energy: -0.657 local terms energy: -245.464061 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -68.894 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: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -766.804934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.804934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.804934 (E_RNA) where: Base-Base interactions energy: -526.973 where: short stacking energy: -233.769 Base-Backbone interact. energy: 1.278 local terms energy: -241.110146 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -68.930 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: 435 Temperature: 1.000000 Total energy: -751.504077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.504077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.504077 (E_RNA) where: Base-Base interactions energy: -520.317 where: short stacking energy: -223.556 Base-Backbone interact. energy: -0.390 local terms energy: -230.797361 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -734.387275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.387275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.387275 (E_RNA) where: Base-Base interactions energy: -500.470 where: short stacking energy: -227.007 Base-Backbone interact. energy: 0.261 local terms energy: -234.177730 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -675.017838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.017838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.017838 (E_RNA) where: Base-Base interactions energy: -461.112 where: short stacking energy: -208.697 Base-Backbone interact. energy: 0.157 local terms energy: -214.062664 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -585.360696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.360696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360696 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.694 local terms energy: -171.387751 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -34.654 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -597.788729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788729 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -188.120 Base-Backbone interact. energy: -1.768 local terms energy: -198.437243 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -589.351097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351097 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -174.724 Base-Backbone interact. energy: 2.098 local terms energy: -194.167541 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -486.341404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.341404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.341404 (E_RNA) where: Base-Base interactions energy: -318.686 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.809 local terms energy: -166.847039 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -363.215209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.215209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.215209 (E_RNA) where: Base-Base interactions energy: -224.022 where: short stacking energy: -102.882 Base-Backbone interact. energy: -2.722 local terms energy: -136.471243 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -9.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -838.422619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.422619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.422619 (E_RNA) where: Base-Base interactions energy: -585.501 where: short stacking energy: -250.766 Base-Backbone interact. energy: 0.223 local terms energy: -253.145253 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -770.030779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.030779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.030779 (E_RNA) where: Base-Base interactions energy: -525.928 where: short stacking energy: -231.378 Base-Backbone interact. energy: -0.459 local terms energy: -243.643265 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -64.536 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -745.100241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.100241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.100241 (E_RNA) where: Base-Base interactions energy: -501.712 where: short stacking energy: -230.040 Base-Backbone interact. energy: -1.094 local terms energy: -242.294328 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -32.134 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -736.822544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.822544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.822544 (E_RNA) where: Base-Base interactions energy: -504.590 where: short stacking energy: -212.424 Base-Backbone interact. energy: -0.253 local terms energy: -231.979565 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -64.976 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: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -678.620905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.620905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.620905 (E_RNA) where: Base-Base interactions energy: -470.851 where: short stacking energy: -208.940 Base-Backbone interact. energy: -2.126 local terms energy: -205.644076 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -589.877080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.877080 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -180.907 Base-Backbone interact. energy: 0.136 local terms energy: -182.310304 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -579.908266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908266 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.813 local terms energy: -181.783291 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -43.088 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -571.489083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489083 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -169.116 Base-Backbone interact. energy: 0.626 local terms energy: -187.125257 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -48.908 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -505.934238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.934238 (E_RNA) where: Base-Base interactions energy: -344.914 where: short stacking energy: -142.352 Base-Backbone interact. energy: -1.188 local terms energy: -159.832830 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -372.419073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.419073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.419073 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.369 local terms energy: -129.529370 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -2.121 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -822.012365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.012365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.012365 (E_RNA) where: Base-Base interactions energy: -574.947 where: short stacking energy: -244.423 Base-Backbone interact. energy: -0.342 local terms energy: -246.723280 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -759.111266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.111266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.111266 (E_RNA) where: Base-Base interactions energy: -526.487 where: short stacking energy: -242.046 Base-Backbone interact. energy: -0.117 local terms energy: -232.506944 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -738.584473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.584473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.584473 (E_RNA) where: Base-Base interactions energy: -502.729 where: short stacking energy: -226.805 Base-Backbone interact. energy: -2.040 local terms energy: -233.815034 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -56.557 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -747.372443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.372443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.372443 (E_RNA) where: Base-Base interactions energy: -520.830 where: short stacking energy: -233.587 Base-Backbone interact. energy: -0.039 local terms energy: -226.502853 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -72.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -671.334100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.334100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.334100 (E_RNA) where: Base-Base interactions energy: -456.168 where: short stacking energy: -204.280 Base-Backbone interact. energy: -0.720 local terms energy: -214.446218 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -51.319 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: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -612.594626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.594626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.594626 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.721 local terms energy: -197.499405 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -43.111 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: 437 Temperature: 1.200000 Total energy: -571.755971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.755971 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -160.480 Base-Backbone interact. energy: -1.114 local terms energy: -162.825136 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -577.887100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887100 (E_RNA) where: Base-Base interactions energy: -376.551 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.289 local terms energy: -201.046579 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -502.018900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.018900 (E_RNA) where: Base-Base interactions energy: -341.408 where: short stacking energy: -142.441 Base-Backbone interact. energy: -1.098 local terms energy: -159.512740 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -373.813920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.813920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.813920 (E_RNA) where: Base-Base interactions energy: -238.857 where: short stacking energy: -116.961 Base-Backbone interact. energy: 0.619 local terms energy: -135.575218 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -7.431 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: 438 Temperature: 0.900000 Total energy: -846.254396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.254396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.254396 (E_RNA) where: Base-Base interactions energy: -598.653 where: short stacking energy: -259.380 Base-Backbone interact. energy: 0.083 local terms energy: -247.684811 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -770.632874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.632874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.632874 (E_RNA) where: Base-Base interactions energy: -525.627 where: short stacking energy: -242.663 Base-Backbone interact. energy: -0.844 local terms energy: -244.162506 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -72.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -756.227759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.227759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.227759 (E_RNA) where: Base-Base interactions energy: -522.838 where: short stacking energy: -217.886 Base-Backbone interact. energy: -1.812 local terms energy: -231.577438 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -65.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -735.934211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.934211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.934211 (E_RNA) where: Base-Base interactions energy: -509.380 where: short stacking energy: -236.126 Base-Backbone interact. energy: -1.018 local terms energy: -225.536533 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -70.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -710.023128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.023128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.023128 (E_RNA) where: Base-Base interactions energy: -488.895 where: short stacking energy: -215.451 Base-Backbone interact. energy: -0.453 local terms energy: -220.675344 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -57.458 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -596.005849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.005849 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.947 local terms energy: -178.950101 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -36.507 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -597.867762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867762 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -171.485 Base-Backbone interact. energy: 0.419 local terms energy: -188.758682 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -570.192144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.192144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.192144 (E_RNA) where: Base-Base interactions energy: -374.803 where: short stacking energy: -184.852 Base-Backbone interact. energy: 0.210 local terms energy: -195.599052 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -524.889571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.889571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.889571 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -157.324 Base-Backbone interact. energy: 2.620 local terms energy: -156.961803 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -357.101368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.101368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.101368 (E_RNA) where: Base-Base interactions energy: -218.589 where: short stacking energy: -88.343 Base-Backbone interact. energy: -1.232 local terms energy: -137.280214 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -832.758640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.758640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.758640 (E_RNA) where: Base-Base interactions energy: -588.296 where: short stacking energy: -252.291 Base-Backbone interact. energy: -0.397 local terms energy: -244.066322 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -74.003 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -769.584695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.584695 (E_RNA) where: Base-Base interactions energy: -524.892 where: short stacking energy: -233.216 Base-Backbone interact. energy: -2.346 local terms energy: -242.346417 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -742.212967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.212967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.212967 (E_RNA) where: Base-Base interactions energy: -512.868 where: short stacking energy: -234.894 Base-Backbone interact. energy: -0.630 local terms energy: -228.714870 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -718.585213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.585213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.585213 (E_RNA) where: Base-Base interactions energy: -480.119 where: short stacking energy: -238.575 Base-Backbone interact. energy: -1.100 local terms energy: -237.366474 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -67.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -729.630587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.630587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.630587 (E_RNA) where: Base-Base interactions energy: -526.144 where: short stacking energy: -227.589 Base-Backbone interact. energy: -0.915 local terms energy: -202.571065 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -630.090804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.090804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.090804 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -177.870 Base-Backbone interact. energy: 0.103 local terms energy: -207.296065 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -571.748865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.748865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748865 (E_RNA) where: Base-Base interactions energy: -381.393 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.902 local terms energy: -189.454326 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -562.372159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372159 (E_RNA) where: Base-Base interactions energy: -388.537 where: short stacking energy: -180.137 Base-Backbone interact. energy: -1.000 local terms energy: -172.834766 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -55.421 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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -493.117475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.117475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.117475 (E_RNA) where: Base-Base interactions energy: -326.949 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.711 local terms energy: -165.456913 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -348.611289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.611289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.611289 (E_RNA) where: Base-Base interactions energy: -206.939 where: short stacking energy: -98.927 Base-Backbone interact. energy: -1.207 local terms energy: -140.465429 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -826.749602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.749602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.749602 (E_RNA) where: Base-Base interactions energy: -572.339 where: short stacking energy: -246.765 Base-Backbone interact. energy: -0.976 local terms energy: -253.434801 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -771.577210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.577210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.577210 (E_RNA) where: Base-Base interactions energy: -523.377 where: short stacking energy: -232.172 Base-Backbone interact. energy: 3.474 local terms energy: -251.673625 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -39.340 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -732.972081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.972081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.972081 (E_RNA) where: Base-Base interactions energy: -512.403 where: short stacking energy: -207.119 Base-Backbone interact. energy: 0.242 local terms energy: -220.810861 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -54.456 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -716.598818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.598818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.598818 (E_RNA) where: Base-Base interactions energy: -507.717 where: short stacking energy: -229.457 Base-Backbone interact. energy: 2.167 local terms energy: -211.049476 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -66.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -687.399325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.399325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.399325 (E_RNA) where: Base-Base interactions energy: -478.079 where: short stacking energy: -218.275 Base-Backbone interact. energy: 1.671 local terms energy: -210.991882 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -60.617 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -611.276912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276912 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -174.759 Base-Backbone interact. energy: 6.276 local terms energy: -195.103613 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -582.614382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.614382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614382 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -157.860 Base-Backbone interact. energy: 0.468 local terms energy: -197.615349 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -559.741287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.741287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741287 (E_RNA) where: Base-Base interactions energy: -381.637 where: short stacking energy: -189.756 Base-Backbone interact. energy: -0.344 local terms energy: -177.760392 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -55.559 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -433.304399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.304399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.304399 (E_RNA) where: Base-Base interactions energy: -283.797 where: short stacking energy: -128.633 Base-Backbone interact. energy: 1.137 local terms energy: -150.645005 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -322.341908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.341908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.341908 (E_RNA) where: Base-Base interactions energy: -198.213 where: short stacking energy: -79.757 Base-Backbone interact. energy: 0.748 local terms energy: -124.876942 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -828.891519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.891519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.891519 (E_RNA) where: Base-Base interactions energy: -579.150 where: short stacking energy: -250.699 Base-Backbone interact. energy: -0.303 local terms energy: -249.438436 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -754.025403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.025403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.025403 (E_RNA) where: Base-Base interactions energy: -521.089 where: short stacking energy: -235.097 Base-Backbone interact. energy: -0.716 local terms energy: -232.220318 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -740.361453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.361453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.361453 (E_RNA) where: Base-Base interactions energy: -508.137 where: short stacking energy: -230.495 Base-Backbone interact. energy: 0.209 local terms energy: -232.433567 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -65.644 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -732.985415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.985415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.985415 (E_RNA) where: Base-Base interactions energy: -504.272 where: short stacking energy: -227.892 Base-Backbone interact. energy: -0.500 local terms energy: -228.213612 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -57.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -677.837259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.837259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.837259 (E_RNA) where: Base-Base interactions energy: -476.794 where: short stacking energy: -213.569 Base-Backbone interact. energy: -0.330 local terms energy: -200.713676 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -591.722621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.722621 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -167.311 Base-Backbone interact. energy: -1.000 local terms energy: -174.619425 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -37.207 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: 441 Temperature: 1.200000 Total energy: -526.771349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.771349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.771349 (E_RNA) where: Base-Base interactions energy: -362.831 where: short stacking energy: -172.266 Base-Backbone interact. energy: -1.113 local terms energy: -162.827754 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.718 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: 441 Temperature: 1.250000 Total energy: -542.175629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.175629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175629 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -178.911 Base-Backbone interact. energy: 1.727 local terms energy: -179.484965 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -49.080 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: 441 Temperature: 1.300000 Total energy: -416.201425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.201425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.201425 (E_RNA) where: Base-Base interactions energy: -269.874 where: short stacking energy: -130.818 Base-Backbone interact. energy: -1.329 local terms energy: -144.999289 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -20.412 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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -336.944049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.944049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.944049 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.663 local terms energy: -146.204360 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -8.877 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -829.418988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.418988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.418988 (E_RNA) where: Base-Base interactions energy: -580.640 where: short stacking energy: -236.385 Base-Backbone interact. energy: -0.827 local terms energy: -247.951840 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -779.127266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.127266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.127266 (E_RNA) where: Base-Base interactions energy: -542.625 where: short stacking energy: -230.314 Base-Backbone interact. energy: -1.494 local terms energy: -235.008863 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -63.251 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: 442 Temperature: 1.000000 Total energy: -743.593851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.593851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.593851 (E_RNA) where: Base-Base interactions energy: -517.563 where: short stacking energy: -223.910 Base-Backbone interact. energy: -0.621 local terms energy: -225.409781 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -67.800 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -706.400596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.400596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.400596 (E_RNA) where: Base-Base interactions energy: -478.684 where: short stacking energy: -230.167 Base-Backbone interact. energy: -0.195 local terms energy: -227.521901 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -65.794 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -690.646694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.646694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.646694 (E_RNA) where: Base-Base interactions energy: -472.960 where: short stacking energy: -209.135 Base-Backbone interact. energy: -1.565 local terms energy: -216.122135 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -55.531 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: 442 Temperature: 1.150000 Total energy: -595.972112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.972112 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -177.583 Base-Backbone interact. energy: -3.240 local terms energy: -194.239656 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -42.297 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -582.831716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831716 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -178.690 Base-Backbone interact. energy: -0.434 local terms energy: -209.051343 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -511.302366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.302366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.302366 (E_RNA) where: Base-Base interactions energy: -338.729 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.497 local terms energy: -172.076897 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -382.404800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.404800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404800 (E_RNA) where: Base-Base interactions energy: -220.714 where: short stacking energy: -114.451 Base-Backbone interact. energy: -1.564 local terms energy: -160.126426 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -403.298217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.298217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.298217 (E_RNA) where: Base-Base interactions energy: -255.714 where: short stacking energy: -110.417 Base-Backbone interact. energy: -1.231 local terms energy: -146.353012 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -832.660503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.660503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.660503 (E_RNA) where: Base-Base interactions energy: -575.641 where: short stacking energy: -237.259 Base-Backbone interact. energy: 0.268 local terms energy: -257.287167 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -41.432 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -766.752423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.752423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.752423 (E_RNA) where: Base-Base interactions energy: -527.275 where: short stacking energy: -218.787 Base-Backbone interact. energy: -1.111 local terms energy: -238.366910 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -69.652 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: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -731.399962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.399962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.399962 (E_RNA) where: Base-Base interactions energy: -502.915 where: short stacking energy: -208.134 Base-Backbone interact. energy: -0.683 local terms energy: -227.802194 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -63.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -721.068535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.068535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.068535 (E_RNA) where: Base-Base interactions energy: -494.986 where: short stacking energy: -224.527 Base-Backbone interact. energy: -0.425 local terms energy: -225.656760 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -67.008 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -673.721817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.721817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.721817 (E_RNA) where: Base-Base interactions energy: -459.066 where: short stacking energy: -200.666 Base-Backbone interact. energy: -1.215 local terms energy: -213.440773 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -51.464 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -620.617998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.617998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.617998 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -191.558 Base-Backbone interact. energy: -0.008 local terms energy: -201.698895 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -617.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.611964 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -200.922 Base-Backbone interact. energy: -0.128 local terms energy: -172.368237 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -505.388928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.388928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.388928 (E_RNA) where: Base-Base interactions energy: -321.648 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.287 local terms energy: -183.454445 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -433.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.642123 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.715 local terms energy: -182.750617 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -25.335 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: 443 Temperature: 1.350000 Total energy: -320.963240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.963240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.963240 (E_RNA) where: Base-Base interactions energy: -179.601 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.309 local terms energy: -141.053469 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: 1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -826.104519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.104519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.104519 (E_RNA) where: Base-Base interactions energy: -579.919 where: short stacking energy: -250.831 Base-Backbone interact. energy: 0.179 local terms energy: -246.364535 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -753.805313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.805313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.805313 (E_RNA) where: Base-Base interactions energy: -504.537 where: short stacking energy: -216.175 Base-Backbone interact. energy: -1.387 local terms energy: -247.880800 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -746.693390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.693390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.693390 (E_RNA) where: Base-Base interactions energy: -509.374 where: short stacking energy: -225.265 Base-Backbone interact. energy: 1.482 local terms energy: -238.801981 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -729.381720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.381720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.381720 (E_RNA) where: Base-Base interactions energy: -493.849 where: short stacking energy: -210.513 Base-Backbone interact. energy: -0.653 local terms energy: -234.879893 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -62.806 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -686.817655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.817655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.817655 (E_RNA) where: Base-Base interactions energy: -477.884 where: short stacking energy: -219.131 Base-Backbone interact. energy: -0.869 local terms energy: -208.065124 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -57.356 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -599.557036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.557036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557036 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -187.870 Base-Backbone interact. energy: -0.496 local terms energy: -205.120146 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -594.953648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953648 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -166.445 Base-Backbone interact. energy: 0.492 local terms energy: -173.725558 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -551.850294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.850294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.850294 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -158.097 Base-Backbone interact. energy: -1.823 local terms energy: -174.488596 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -25.691 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: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -408.268123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.268123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.268123 (E_RNA) where: Base-Base interactions energy: -256.643 where: short stacking energy: -125.841 Base-Backbone interact. energy: 0.502 local terms energy: -152.127755 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -325.236304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.236304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.236304 (E_RNA) where: Base-Base interactions energy: -180.086 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.597 local terms energy: -144.553948 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -842.945013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.945013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.945013 (E_RNA) where: Base-Base interactions energy: -592.031 where: short stacking energy: -242.999 Base-Backbone interact. energy: -1.228 local terms energy: -249.685613 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -70.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -748.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.201918 (E_RNA) where: Base-Base interactions energy: -509.008 where: short stacking energy: -232.042 Base-Backbone interact. energy: 0.356 local terms energy: -239.549725 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -754.766894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.766894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.766894 (E_RNA) where: Base-Base interactions energy: -510.135 where: short stacking energy: -224.294 Base-Backbone interact. energy: -0.058 local terms energy: -244.573742 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -66.881 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -746.465427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.465427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.465427 (E_RNA) where: Base-Base interactions energy: -508.704 where: short stacking energy: -221.939 Base-Backbone interact. energy: -0.342 local terms energy: -237.419541 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -69.418 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -656.231959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.231959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.231959 (E_RNA) where: Base-Base interactions energy: -443.390 where: short stacking energy: -188.747 Base-Backbone interact. energy: -0.427 local terms energy: -212.415449 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -51.953 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -615.490974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.490974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.490974 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -200.825 Base-Backbone interact. energy: 0.990 local terms energy: -214.833612 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -31.447 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -605.679104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.679104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.679104 (E_RNA) where: Base-Base interactions energy: -415.614 where: short stacking energy: -190.832 Base-Backbone interact. energy: -1.347 local terms energy: -188.718348 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -48.397 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -483.683932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.683932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683932 (E_RNA) where: Base-Base interactions energy: -344.320 where: short stacking energy: -158.204 Base-Backbone interact. energy: 1.335 local terms energy: -140.698904 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -427.793859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.793859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.793859 (E_RNA) where: Base-Base interactions energy: -274.307 where: short stacking energy: -130.753 Base-Backbone interact. energy: -1.870 local terms energy: -151.617263 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -368.336457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.336457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.336457 (E_RNA) where: Base-Base interactions energy: -211.981 where: short stacking energy: -106.884 Base-Backbone interact. energy: -0.759 local terms energy: -155.595786 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -21.103 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -838.570650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.570650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.570650 (E_RNA) where: Base-Base interactions energy: -580.422 where: short stacking energy: -233.410 Base-Backbone interact. energy: -1.670 local terms energy: -256.478517 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -70.294 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -764.719622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.719622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.719622 (E_RNA) where: Base-Base interactions energy: -524.595 where: short stacking energy: -232.860 Base-Backbone interact. energy: -0.911 local terms energy: -239.213668 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -68.074 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -769.375880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.375880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.375880 (E_RNA) where: Base-Base interactions energy: -530.884 where: short stacking energy: -224.900 Base-Backbone interact. energy: -0.098 local terms energy: -238.394153 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -63.658 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: 446 Temperature: 1.050000 Total energy: -725.413363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.413363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.413363 (E_RNA) where: Base-Base interactions energy: -493.039 where: short stacking energy: -210.746 Base-Backbone interact. energy: -0.020 local terms energy: -232.354219 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -55.774 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -617.084544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.084544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084544 (E_RNA) where: Base-Base interactions energy: -406.604 where: short stacking energy: -192.192 Base-Backbone interact. energy: -0.206 local terms energy: -210.274289 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -670.509267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.509267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.509267 (E_RNA) where: Base-Base interactions energy: -449.295 where: short stacking energy: -205.488 Base-Backbone interact. energy: -0.147 local terms energy: -221.067726 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -597.084699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084699 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.752 local terms energy: -188.577468 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -457.917323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.917323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.917323 (E_RNA) where: Base-Base interactions energy: -299.630 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.374 local terms energy: -157.912906 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -419.459917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.459917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.459917 (E_RNA) where: Base-Base interactions energy: -282.050 where: short stacking energy: -126.820 Base-Backbone interact. energy: 0.757 local terms energy: -138.167505 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -348.032376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.032376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.032376 (E_RNA) where: Base-Base interactions energy: -222.847 where: short stacking energy: -101.269 Base-Backbone interact. energy: -1.502 local terms energy: -123.683353 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -9.072 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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -837.910510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.910510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.910510 (E_RNA) where: Base-Base interactions energy: -579.777 where: short stacking energy: -251.256 Base-Backbone interact. energy: -0.597 local terms energy: -257.537113 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -74.557 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -770.352241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.352241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.352241 (E_RNA) where: Base-Base interactions energy: -534.947 where: short stacking energy: -231.480 Base-Backbone interact. energy: -0.483 local terms energy: -234.922016 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -69.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -748.485527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.485527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.485527 (E_RNA) where: Base-Base interactions energy: -515.132 where: short stacking energy: -215.195 Base-Backbone interact. energy: -1.467 local terms energy: -231.886430 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -656.055576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.055576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.055576 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -228.705 Base-Backbone interact. energy: -0.730 local terms energy: -213.396215 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -66.463 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -712.277912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.277912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.277912 (E_RNA) where: Base-Base interactions energy: -506.173 where: short stacking energy: -218.032 Base-Backbone interact. energy: -0.097 local terms energy: -206.007800 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -58.323 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: 447 Temperature: 1.150000 Total energy: -670.127523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.127523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.127523 (E_RNA) where: Base-Base interactions energy: -445.786 where: short stacking energy: -206.584 Base-Backbone interact. energy: -0.292 local terms energy: -224.048756 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -31.303 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -595.961175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961175 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -173.118 Base-Backbone interact. energy: -1.000 local terms energy: -187.027194 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -421.923167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.923167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.923167 (E_RNA) where: Base-Base interactions energy: -258.531 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.425 local terms energy: -162.967067 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -526.800813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.800813 (E_RNA) where: Base-Base interactions energy: -360.594 where: short stacking energy: -148.005 Base-Backbone interact. energy: 1.683 local terms energy: -167.890000 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -361.245056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.245056 (E_RNA) where: Base-Base interactions energy: -207.518 where: short stacking energy: -95.454 Base-Backbone interact. energy: 0.509 local terms energy: -154.236414 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -844.150463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.150463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.150463 (E_RNA) where: Base-Base interactions energy: -589.763 where: short stacking energy: -262.254 Base-Backbone interact. energy: 0.898 local terms energy: -255.285979 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -74.769 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: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -748.206189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.206189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.206189 (E_RNA) where: Base-Base interactions energy: -500.846 where: short stacking energy: -239.341 Base-Backbone interact. energy: -1.399 local terms energy: -245.960895 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -72.852 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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -764.377612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.377612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.377612 (E_RNA) where: Base-Base interactions energy: -519.610 where: short stacking energy: -218.432 Base-Backbone interact. energy: -0.179 local terms energy: -244.588900 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -658.476024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.476024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.476024 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -208.235 Base-Backbone interact. energy: 0.051 local terms energy: -236.728441 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -58.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -697.554412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.554412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.554412 (E_RNA) where: Base-Base interactions energy: -469.084 where: short stacking energy: -213.721 Base-Backbone interact. energy: 0.450 local terms energy: -228.920428 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -680.061438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.061438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.061438 (E_RNA) where: Base-Base interactions energy: -448.418 where: short stacking energy: -212.384 Base-Backbone interact. energy: -0.478 local terms energy: -231.164637 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -66.292 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: 448 Temperature: 1.200000 Total energy: -630.388335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.388335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.388335 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -182.326 Base-Backbone interact. energy: -0.430 local terms energy: -187.309989 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -387.237650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.237650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.237650 (E_RNA) where: Base-Base interactions energy: -230.773 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.520 local terms energy: -155.944608 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -16.643 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: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -533.893589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.893589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.893589 (E_RNA) where: Base-Base interactions energy: -372.513 where: short stacking energy: -164.490 Base-Backbone interact. energy: 3.853 local terms energy: -165.233970 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.822 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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -344.083592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.083592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.083592 (E_RNA) where: Base-Base interactions energy: -198.867 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.389 local terms energy: -144.827184 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -21.650 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: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -831.175151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.175151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.175151 (E_RNA) where: Base-Base interactions energy: -583.359 where: short stacking energy: -264.906 Base-Backbone interact. energy: -1.117 local terms energy: -246.698676 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -755.484437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.484437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.484437 (E_RNA) where: Base-Base interactions energy: -517.243 where: short stacking energy: -243.357 Base-Backbone interact. energy: -1.489 local terms energy: -236.751953 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -749.685375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.685375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.685375 (E_RNA) where: Base-Base interactions energy: -505.031 where: short stacking energy: -221.851 Base-Backbone interact. energy: -0.373 local terms energy: -244.281176 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -714.540063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.540063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.540063 (E_RNA) where: Base-Base interactions energy: -483.760 where: short stacking energy: -226.000 Base-Backbone interact. energy: 1.751 local terms energy: -232.530738 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -62.710 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -644.612092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.612092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.612092 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -211.088 Base-Backbone interact. energy: -0.061 local terms energy: -211.384254 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -28.136 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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -679.131633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.131633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.131633 (E_RNA) where: Base-Base interactions energy: -465.837 where: short stacking energy: -210.246 Base-Backbone interact. energy: 0.176 local terms energy: -213.470184 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -593.121806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.121806 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -160.186 Base-Backbone interact. energy: -1.348 local terms energy: -193.303471 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -36.012 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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -504.041073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.041073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.041073 (E_RNA) where: Base-Base interactions energy: -341.485 where: short stacking energy: -145.239 Base-Backbone interact. energy: 0.242 local terms energy: -162.797754 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -33.255 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: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -363.280606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.280606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.280606 (E_RNA) where: Base-Base interactions energy: -211.993 where: short stacking energy: -114.280 Base-Backbone interact. energy: -0.374 local terms energy: -150.913716 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -334.453938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.453938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.453938 (E_RNA) where: Base-Base interactions energy: -190.546 where: short stacking energy: -103.870 Base-Backbone interact. energy: 0.882 local terms energy: -144.789614 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -12.128 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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -839.750202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.750202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.750202 (E_RNA) where: Base-Base interactions energy: -585.071 where: short stacking energy: -256.084 Base-Backbone interact. energy: -0.371 local terms energy: -254.307648 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -72.112 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -766.276529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.276529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.276529 (E_RNA) where: Base-Base interactions energy: -526.124 where: short stacking energy: -238.846 Base-Backbone interact. energy: -0.253 local terms energy: -239.899932 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -70.574 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -757.297170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.297170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.297170 (E_RNA) where: Base-Base interactions energy: -527.497 where: short stacking energy: -221.579 Base-Backbone interact. energy: -0.103 local terms energy: -229.696762 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -725.293047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.293047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.293047 (E_RNA) where: Base-Base interactions energy: -486.644 where: short stacking energy: -220.560 Base-Backbone interact. energy: -0.197 local terms energy: -238.452388 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -674.867590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.867590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.867590 (E_RNA) where: Base-Base interactions energy: -472.988 where: short stacking energy: -208.314 Base-Backbone interact. energy: 0.011 local terms energy: -201.890718 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -617.598699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.598699 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -206.380 Base-Backbone interact. energy: -1.155 local terms energy: -211.169691 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -579.566636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566636 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.613 local terms energy: -187.693525 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -482.633177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.633177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.633177 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -146.306 Base-Backbone interact. energy: 1.198 local terms energy: -151.968811 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -20.575 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: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -346.675020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.675020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.675020 (E_RNA) where: Base-Base interactions energy: -197.262 where: short stacking energy: -98.424 Base-Backbone interact. energy: 2.090 local terms energy: -151.502726 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -13.151 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -356.832037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.832037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.832037 (E_RNA) where: Base-Base interactions energy: -214.066 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.754 local terms energy: -142.011924 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -13.156 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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -834.773937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.773937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.773937 (E_RNA) where: Base-Base interactions energy: -580.142 where: short stacking energy: -263.306 Base-Backbone interact. energy: -0.663 local terms energy: -253.969168 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -76.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -757.655123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.655123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.655123 (E_RNA) where: Base-Base interactions energy: -519.538 where: short stacking energy: -238.829 Base-Backbone interact. energy: -2.414 local terms energy: -235.703246 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -22.803 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -743.925969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.925969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.925969 (E_RNA) where: Base-Base interactions energy: -524.767 where: short stacking energy: -218.672 Base-Backbone interact. energy: 1.512 local terms energy: -220.670561 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -729.546693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.546693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.546693 (E_RNA) where: Base-Base interactions energy: -497.707 where: short stacking energy: -233.511 Base-Backbone interact. energy: 0.262 local terms energy: -232.101822 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -676.505399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.505399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.505399 (E_RNA) where: Base-Base interactions energy: -458.809 where: short stacking energy: -200.523 Base-Backbone interact. energy: -0.637 local terms energy: -217.058918 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -55.859 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -621.245449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.245449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.245449 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -174.463 Base-Backbone interact. energy: 5.488 local terms energy: -222.558075 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -584.553030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.553030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553030 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -174.735 Base-Backbone interact. energy: -0.814 local terms energy: -192.181772 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -507.483673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.483673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483673 (E_RNA) where: Base-Base interactions energy: -334.165 where: short stacking energy: -150.876 Base-Backbone interact. energy: -1.452 local terms energy: -171.866798 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -338.653105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.653105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.653105 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.376 local terms energy: -150.279702 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -12.654 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -346.995614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.995614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.995614 (E_RNA) where: Base-Base interactions energy: -205.258 where: short stacking energy: -111.939 Base-Backbone interact. energy: -1.356 local terms energy: -140.381484 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -840.575559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.575559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.575559 (E_RNA) where: Base-Base interactions energy: -592.210 where: short stacking energy: -250.000 Base-Backbone interact. energy: -0.170 local terms energy: -248.194837 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -41.673 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: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -747.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.146616 (E_RNA) where: Base-Base interactions energy: -522.567 where: short stacking energy: -232.438 Base-Backbone interact. energy: 2.242 local terms energy: -226.822042 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -71.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -744.723400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.723400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.723400 (E_RNA) where: Base-Base interactions energy: -512.468 where: short stacking energy: -194.500 Base-Backbone interact. energy: -0.198 local terms energy: -232.057418 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -741.471323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.471323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.471323 (E_RNA) where: Base-Base interactions energy: -510.619 where: short stacking energy: -240.461 Base-Backbone interact. energy: 0.036 local terms energy: -230.887743 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -695.103379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.103379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.103379 (E_RNA) where: Base-Base interactions energy: -470.980 where: short stacking energy: -217.875 Base-Backbone interact. energy: -0.132 local terms energy: -223.991397 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -631.823330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.823330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.823330 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -194.423 Base-Backbone interact. energy: -0.396 local terms energy: -202.870464 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -55.070 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: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -595.681812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681812 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.022 local terms energy: -198.449531 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -42.543 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -488.763695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.763695 (E_RNA) where: Base-Base interactions energy: -334.175 where: short stacking energy: -143.907 Base-Backbone interact. energy: -1.122 local terms energy: -153.467380 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -22.838 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: 452 Temperature: 1.300000 Total energy: -338.789613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.789613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.789613 (E_RNA) where: Base-Base interactions energy: -191.906 where: short stacking energy: -98.683 Base-Backbone interact. energy: -1.284 local terms energy: -145.599678 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -382.497095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.497095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.497095 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -116.777 Base-Backbone interact. energy: 1.548 local terms energy: -139.313967 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -16.968 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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -857.393494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.393494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.393494 (E_RNA) where: Base-Base interactions energy: -601.099 where: short stacking energy: -260.839 Base-Backbone interact. energy: -0.572 local terms energy: -255.722576 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -782.651171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.651171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.651171 (E_RNA) where: Base-Base interactions energy: -530.230 where: short stacking energy: -241.076 Base-Backbone interact. energy: -0.942 local terms energy: -251.479246 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -746.495367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.495367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.495367 (E_RNA) where: Base-Base interactions energy: -515.474 where: short stacking energy: -213.578 Base-Backbone interact. energy: -0.583 local terms energy: -230.438915 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -705.623749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.623749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.623749 (E_RNA) where: Base-Base interactions energy: -491.816 where: short stacking energy: -235.940 Base-Backbone interact. energy: -0.194 local terms energy: -213.613612 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -705.341621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.341621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.341621 (E_RNA) where: Base-Base interactions energy: -478.273 where: short stacking energy: -225.938 Base-Backbone interact. energy: 0.126 local terms energy: -227.194740 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -64.035 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -599.410710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410710 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -182.559 Base-Backbone interact. energy: 0.468 local terms energy: -200.100434 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -49.517 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -608.685331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.685331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685331 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -211.553 Base-Backbone interact. energy: -0.496 local terms energy: -195.569789 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -61.830 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -473.144876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.144876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.144876 (E_RNA) where: Base-Base interactions energy: -297.982 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.644 local terms energy: -174.518936 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -351.841627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.841627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.841627 (E_RNA) where: Base-Base interactions energy: -184.789 where: short stacking energy: -104.909 Base-Backbone interact. energy: -0.371 local terms energy: -166.681080 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -363.974830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.974830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.974830 (E_RNA) where: Base-Base interactions energy: -214.301 where: short stacking energy: -97.245 Base-Backbone interact. energy: 2.565 local terms energy: -152.238831 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -6.142 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -844.741427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.741427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.741427 (E_RNA) where: Base-Base interactions energy: -600.588 where: short stacking energy: -255.140 Base-Backbone interact. energy: -0.344 local terms energy: -243.809171 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -773.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.402786 (E_RNA) where: Base-Base interactions energy: -528.783 where: short stacking energy: -233.886 Base-Backbone interact. energy: -0.632 local terms energy: -243.988048 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -73.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -751.498683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.498683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.498683 (E_RNA) where: Base-Base interactions energy: -526.907 where: short stacking energy: -217.708 Base-Backbone interact. energy: -0.825 local terms energy: -223.767227 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -54.854 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: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -706.950933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.950933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.950933 (E_RNA) where: Base-Base interactions energy: -496.088 where: short stacking energy: -235.203 Base-Backbone interact. energy: -0.261 local terms energy: -210.601803 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -692.398155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.398155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.398155 (E_RNA) where: Base-Base interactions energy: -475.627 where: short stacking energy: -208.061 Base-Backbone interact. energy: -0.602 local terms energy: -216.169654 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -578.625170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.625170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625170 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -183.465 Base-Backbone interact. energy: -0.958 local terms energy: -195.707260 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -594.007995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.007995 (E_RNA) where: Base-Base interactions energy: -386.389 where: short stacking energy: -190.049 Base-Backbone interact. energy: -1.187 local terms energy: -206.431330 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -468.230895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.230895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.230895 (E_RNA) where: Base-Base interactions energy: -301.083 where: short stacking energy: -122.245 Base-Backbone interact. energy: -1.540 local terms energy: -165.608342 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -31.377 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -383.705951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.705951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.705951 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -131.959 Base-Backbone interact. energy: 1.012 local terms energy: -157.503398 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -344.205088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.205088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.205088 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.666 local terms energy: -149.913566 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -14.345 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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -843.314462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.314462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.314462 (E_RNA) where: Base-Base interactions energy: -597.297 where: short stacking energy: -252.279 Base-Backbone interact. energy: -0.344 local terms energy: -245.673492 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -71.928 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -768.897632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.897632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.897632 (E_RNA) where: Base-Base interactions energy: -535.109 where: short stacking energy: -219.176 Base-Backbone interact. energy: -0.875 local terms energy: -232.913808 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -761.425547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.425547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.425547 (E_RNA) where: Base-Base interactions energy: -505.101 where: short stacking energy: -233.244 Base-Backbone interact. energy: 2.339 local terms energy: -258.663324 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -70.800 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: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -695.254543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.254543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.254543 (E_RNA) where: Base-Base interactions energy: -476.989 where: short stacking energy: -209.958 Base-Backbone interact. energy: -0.076 local terms energy: -218.189169 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -705.297929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.297929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.297929 (E_RNA) where: Base-Base interactions energy: -484.661 where: short stacking energy: -223.780 Base-Backbone interact. energy: -0.922 local terms energy: -219.715773 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -594.189760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.189760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.189760 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -183.928 Base-Backbone interact. energy: -1.095 local terms energy: -198.770034 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -597.122682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122682 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -180.426 Base-Backbone interact. energy: -0.081 local terms energy: -193.213523 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -46.845 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -528.543475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.543475 (E_RNA) where: Base-Base interactions energy: -341.547 where: short stacking energy: -163.908 Base-Backbone interact. energy: -1.087 local terms energy: -185.908969 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -34.308 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -374.657828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.657828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.657828 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -123.403 Base-Backbone interact. energy: 0.380 local terms energy: -131.257123 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -368.105906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.105906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.105906 (E_RNA) where: Base-Base interactions energy: -221.114 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.723 local terms energy: -146.269487 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -848.403908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.403908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.403908 (E_RNA) where: Base-Base interactions energy: -600.331 where: short stacking energy: -266.667 Base-Backbone interact. energy: 1.009 local terms energy: -249.082381 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -787.574823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.574823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.574823 (E_RNA) where: Base-Base interactions energy: -551.122 where: short stacking energy: -235.305 Base-Backbone interact. energy: -0.624 local terms energy: -235.829149 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -63.492 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: 456 Temperature: 1.000000 Total energy: -715.512830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.512830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.512830 (E_RNA) where: Base-Base interactions energy: -492.486 where: short stacking energy: -231.828 Base-Backbone interact. energy: -0.202 local terms energy: -222.824947 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -727.936630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.936630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.936630 (E_RNA) where: Base-Base interactions energy: -498.970 where: short stacking energy: -224.328 Base-Backbone interact. energy: -0.436 local terms energy: -228.529840 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -66.483 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: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -686.820160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.820160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.820160 (E_RNA) where: Base-Base interactions energy: -474.356 where: short stacking energy: -207.255 Base-Backbone interact. energy: -0.457 local terms energy: -212.007146 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -611.982231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.982231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.982231 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -192.381 Base-Backbone interact. energy: 0.291 local terms energy: -203.461429 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -20.904 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -581.721426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721426 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -192.443 Base-Backbone interact. energy: -2.072 local terms energy: -180.391477 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -463.283039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.283039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.283039 (E_RNA) where: Base-Base interactions energy: -292.216 where: short stacking energy: -145.745 Base-Backbone interact. energy: 0.148 local terms energy: -171.214989 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -27.474 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -357.394102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.394102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.394102 (E_RNA) where: Base-Base interactions energy: -213.095 where: short stacking energy: -118.524 Base-Backbone interact. energy: -1.529 local terms energy: -142.769809 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -378.164776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.164776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.164776 (E_RNA) where: Base-Base interactions energy: -242.522 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.462 local terms energy: -135.181012 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -840.770572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.770572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.770572 (E_RNA) where: Base-Base interactions energy: -585.607 where: short stacking energy: -258.165 Base-Backbone interact. energy: 1.059 local terms energy: -256.222036 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -74.854 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: 457 Temperature: 0.950000 Total energy: -769.863946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.863946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.863946 (E_RNA) where: Base-Base interactions energy: -529.780 where: short stacking energy: -215.193 Base-Backbone interact. energy: -0.300 local terms energy: -239.784454 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -722.040891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.040891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.040891 (E_RNA) where: Base-Base interactions energy: -494.392 where: short stacking energy: -214.606 Base-Backbone interact. energy: 2.832 local terms energy: -230.481411 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -734.621958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.621958 (E_RNA) where: Base-Base interactions energy: -490.630 where: short stacking energy: -234.360 Base-Backbone interact. energy: -0.737 local terms energy: -243.255537 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -689.153916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.153916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.153916 (E_RNA) where: Base-Base interactions energy: -460.514 where: short stacking energy: -206.560 Base-Backbone interact. energy: -0.222 local terms energy: -228.417876 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -643.692900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.692900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.692900 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -203.552 Base-Backbone interact. energy: -0.423 local terms energy: -210.373433 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -61.341 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -585.943824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943824 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.520 local terms energy: -202.479599 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -460.997119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.997119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.997119 (E_RNA) where: Base-Base interactions energy: -299.503 where: short stacking energy: -138.364 Base-Backbone interact. energy: -1.077 local terms energy: -160.417196 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -382.845746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.845746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.845746 (E_RNA) where: Base-Base interactions energy: -227.386 where: short stacking energy: -106.421 Base-Backbone interact. energy: 0.526 local terms energy: -155.986078 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -365.102217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.102217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.102217 (E_RNA) where: Base-Base interactions energy: -217.612 where: short stacking energy: -108.862 Base-Backbone interact. energy: 0.358 local terms energy: -147.847639 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -17.534 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: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -836.207260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.207260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.207260 (E_RNA) where: Base-Base interactions energy: -573.933 where: short stacking energy: -253.061 Base-Backbone interact. energy: -0.204 local terms energy: -262.070679 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -779.559808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.559808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.559808 (E_RNA) where: Base-Base interactions energy: -544.477 where: short stacking energy: -219.878 Base-Backbone interact. energy: -0.338 local terms energy: -234.745237 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -60.582 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -761.444027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.444027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.444027 (E_RNA) where: Base-Base interactions energy: -522.878 where: short stacking energy: -229.115 Base-Backbone interact. energy: -1.144 local terms energy: -237.421361 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -727.131352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.131352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.131352 (E_RNA) where: Base-Base interactions energy: -494.873 where: short stacking energy: -221.617 Base-Backbone interact. energy: -1.591 local terms energy: -230.667566 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -65.766 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -639.204446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.204446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.204446 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -197.910 Base-Backbone interact. energy: -1.054 local terms energy: -213.368950 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -61.779 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -662.242336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.242336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.242336 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -203.546 Base-Backbone interact. energy: -0.127 local terms energy: -220.650663 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -620.330344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.330344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.330344 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.095 local terms energy: -212.501791 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -496.699985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.699985 (E_RNA) where: Base-Base interactions energy: -329.554 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.772 local terms energy: -166.374304 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -32.908 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: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -344.438110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.438110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.438110 (E_RNA) where: Base-Base interactions energy: -205.445 where: short stacking energy: -93.485 Base-Backbone interact. energy: -1.396 local terms energy: -137.597753 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -6.103 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -321.499267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.499267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.499267 (E_RNA) where: Base-Base interactions energy: -180.072 where: short stacking energy: -84.961 Base-Backbone interact. energy: -2.216 local terms energy: -139.211563 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -0.846 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -834.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.900814 (E_RNA) where: Base-Base interactions energy: -588.384 where: short stacking energy: -257.263 Base-Backbone interact. energy: 0.598 local terms energy: -247.114379 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -71.513 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -784.897766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.897766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.897766 (E_RNA) where: Base-Base interactions energy: -548.351 where: short stacking energy: -225.587 Base-Backbone interact. energy: -0.247 local terms energy: -236.299820 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -68.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -758.251488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.251488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.251488 (E_RNA) where: Base-Base interactions energy: -519.802 where: short stacking energy: -241.108 Base-Backbone interact. energy: 0.365 local terms energy: -238.813745 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -68.334 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -716.911909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.911909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.911909 (E_RNA) where: Base-Base interactions energy: -491.646 where: short stacking energy: -207.652 Base-Backbone interact. energy: 0.549 local terms energy: -225.814959 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -633.450118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.450118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.450118 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -191.650 Base-Backbone interact. energy: -0.640 local terms energy: -216.448972 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -655.514407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.514407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.514407 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -220.545 Base-Backbone interact. energy: -0.883 local terms energy: -209.501491 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -624.035792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.035792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.035792 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -186.680 Base-Backbone interact. energy: -0.387 local terms energy: -208.839979 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -497.026971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.026971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.026971 (E_RNA) where: Base-Base interactions energy: -329.287 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.952 local terms energy: -166.788251 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -350.082347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.082347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.082347 (E_RNA) where: Base-Base interactions energy: -201.790 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.776 local terms energy: -147.517049 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -333.487836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.487836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.487836 (E_RNA) where: Base-Base interactions energy: -200.200 where: short stacking energy: -106.758 Base-Backbone interact. energy: 0.356 local terms energy: -133.644205 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -835.034901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.034901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.034901 (E_RNA) where: Base-Base interactions energy: -584.090 where: short stacking energy: -243.387 Base-Backbone interact. energy: -0.085 local terms energy: -250.860567 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -69.076 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -772.472508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.472508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.472508 (E_RNA) where: Base-Base interactions energy: -535.068 where: short stacking energy: -232.186 Base-Backbone interact. energy: -0.657 local terms energy: -236.748225 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -737.231428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.231428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.231428 (E_RNA) where: Base-Base interactions energy: -513.479 where: short stacking energy: -230.896 Base-Backbone interact. energy: -0.763 local terms energy: -222.989908 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -22.934 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: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -734.017090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.017090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.017090 (E_RNA) where: Base-Base interactions energy: -504.044 where: short stacking energy: -240.717 Base-Backbone interact. energy: -0.301 local terms energy: -229.672689 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -679.018104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.018104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.018104 (E_RNA) where: Base-Base interactions energy: -461.568 where: short stacking energy: -207.676 Base-Backbone interact. energy: -0.508 local terms energy: -216.941766 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -617.384285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.384285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.384285 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -182.205 Base-Backbone interact. energy: 0.287 local terms energy: -204.045317 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -609.804620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804620 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -179.769 Base-Backbone interact. energy: 0.275 local terms energy: -190.199593 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -42.899 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -462.449817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.449817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.449817 (E_RNA) where: Base-Base interactions energy: -303.751 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.739 local terms energy: -157.960457 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -384.763508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.763508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.763508 (E_RNA) where: Base-Base interactions energy: -210.033 where: short stacking energy: -113.486 Base-Backbone interact. energy: -0.379 local terms energy: -174.351371 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -319.563146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.563146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.563146 (E_RNA) where: Base-Base interactions energy: -182.473 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.790 local terms energy: -136.300249 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -833.700557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.700557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.700557 (E_RNA) where: Base-Base interactions energy: -587.837 where: short stacking energy: -246.300 Base-Backbone interact. energy: -0.026 local terms energy: -245.838004 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -787.288685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.288685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.288685 (E_RNA) where: Base-Base interactions energy: -545.014 where: short stacking energy: -243.672 Base-Backbone interact. energy: -0.796 local terms energy: -241.479098 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -734.862228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.862228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.862228 (E_RNA) where: Base-Base interactions energy: -507.174 where: short stacking energy: -229.099 Base-Backbone interact. energy: -0.541 local terms energy: -227.147217 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -731.389746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.389746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.389746 (E_RNA) where: Base-Base interactions energy: -497.360 where: short stacking energy: -227.059 Base-Backbone interact. energy: -0.691 local terms energy: -233.338722 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -660.597961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.597961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.597961 (E_RNA) where: Base-Base interactions energy: -444.896 where: short stacking energy: -207.301 Base-Backbone interact. energy: 0.171 local terms energy: -215.873105 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -53.881 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -607.561100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.561100 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -170.244 Base-Backbone interact. energy: 0.902 local terms energy: -195.801502 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -603.235493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235493 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -176.224 Base-Backbone interact. energy: -1.235 local terms energy: -198.229420 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -47.920 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: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -430.636352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.636352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.636352 (E_RNA) where: Base-Base interactions energy: -247.238 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.793 local terms energy: -182.604687 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -24.603 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: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -468.849435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.849435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.849435 (E_RNA) where: Base-Base interactions energy: -312.465 where: short stacking energy: -135.976 Base-Backbone interact. energy: 0.231 local terms energy: -156.615645 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -324.489072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.489072 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -102.884 Base-Backbone interact. energy: 0.041 local terms energy: -130.062203 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -835.279696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.279696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.279696 (E_RNA) where: Base-Base interactions energy: -582.954 where: short stacking energy: -251.302 Base-Backbone interact. energy: -0.855 local terms energy: -251.470676 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -781.121395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.121395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.121395 (E_RNA) where: Base-Base interactions energy: -543.869 where: short stacking energy: -239.391 Base-Backbone interact. energy: 0.084 local terms energy: -237.336139 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -758.015891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.015891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.015891 (E_RNA) where: Base-Base interactions energy: -518.217 where: short stacking energy: -247.321 Base-Backbone interact. energy: -0.078 local terms energy: -239.720684 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -722.832511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.832511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.832511 (E_RNA) where: Base-Base interactions energy: -520.983 where: short stacking energy: -209.384 Base-Backbone interact. energy: -0.902 local terms energy: -200.947456 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -683.514030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.514030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.514030 (E_RNA) where: Base-Base interactions energy: -477.085 where: short stacking energy: -216.267 Base-Backbone interact. energy: 0.861 local terms energy: -207.290682 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -615.563546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.563546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.563546 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -180.359 Base-Backbone interact. energy: -0.451 local terms energy: -189.272687 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -611.563049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.563049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.563049 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -188.872 Base-Backbone interact. energy: -0.431 local terms energy: -197.329605 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -432.462502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.462502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.462502 (E_RNA) where: Base-Base interactions energy: -276.683 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.459 local terms energy: -155.320035 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -503.357900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.357900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.357900 (E_RNA) where: Base-Base interactions energy: -329.935 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.086 local terms energy: -173.337588 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -323.821478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.821478 (E_RNA) where: Base-Base interactions energy: -204.323 where: short stacking energy: -112.691 Base-Backbone interact. energy: 6.595 local terms energy: -126.093269 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -827.022106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.022106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.022106 (E_RNA) where: Base-Base interactions energy: -588.192 where: short stacking energy: -251.022 Base-Backbone interact. energy: -1.474 local terms energy: -237.356841 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -69.877 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -778.793418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.793418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.793418 (E_RNA) where: Base-Base interactions energy: -548.284 where: short stacking energy: -231.341 Base-Backbone interact. energy: -0.655 local terms energy: -229.854325 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -753.212768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.212768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.212768 (E_RNA) where: Base-Base interactions energy: -520.476 where: short stacking energy: -246.305 Base-Backbone interact. energy: -0.815 local terms energy: -231.922317 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -67.731 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: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -707.144930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.144930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.144930 (E_RNA) where: Base-Base interactions energy: -474.221 where: short stacking energy: -211.327 Base-Backbone interact. energy: -0.095 local terms energy: -232.828649 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -61.997 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -734.773008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.773008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.773008 (E_RNA) where: Base-Base interactions energy: -512.737 where: short stacking energy: -219.413 Base-Backbone interact. energy: -2.045 local terms energy: -219.991243 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -614.080019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.080019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.080019 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.349 local terms energy: -201.947055 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -599.357429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.357429 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -178.732 Base-Backbone interact. energy: -0.844 local terms energy: -202.919300 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -489.829286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.829286 (E_RNA) where: Base-Base interactions energy: -318.491 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.233 local terms energy: -171.104884 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -24.442 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: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -410.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.796355 (E_RNA) where: Base-Base interactions energy: -249.145 where: short stacking energy: -125.066 Base-Backbone interact. energy: 0.642 local terms energy: -162.293853 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -326.199112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.199112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.199112 (E_RNA) where: Base-Base interactions energy: -199.160 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.207 local terms energy: -126.832717 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -3.467 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -835.155460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.155460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.155460 (E_RNA) where: Base-Base interactions energy: -591.937 where: short stacking energy: -250.524 Base-Backbone interact. energy: -0.698 local terms energy: -242.519663 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -68.359 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -785.446415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.446415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.446415 (E_RNA) where: Base-Base interactions energy: -541.329 where: short stacking energy: -231.772 Base-Backbone interact. energy: -0.659 local terms energy: -243.458476 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -746.402049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.402049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.402049 (E_RNA) where: Base-Base interactions energy: -510.523 where: short stacking energy: -231.456 Base-Backbone interact. energy: -1.027 local terms energy: -234.852156 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -37.944 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: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -710.238864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.238864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.238864 (E_RNA) where: Base-Base interactions energy: -503.351 where: short stacking energy: -239.838 Base-Backbone interact. energy: 1.892 local terms energy: -208.779511 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -721.888038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.888038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.888038 (E_RNA) where: Base-Base interactions energy: -505.337 where: short stacking energy: -214.592 Base-Backbone interact. energy: -0.359 local terms energy: -216.191531 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -49.241 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -627.847293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.847293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.847293 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -188.315 Base-Backbone interact. energy: 1.172 local terms energy: -195.669873 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -47.265 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: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -601.797647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.797647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.797647 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -195.387 Base-Backbone interact. energy: -0.108 local terms energy: -203.768680 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -53.469 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -483.448559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.448559 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.432 local terms energy: -170.232634 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -374.305239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.305239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305239 (E_RNA) where: Base-Base interactions energy: -223.284 where: short stacking energy: -122.590 Base-Backbone interact. energy: -0.400 local terms energy: -150.620996 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -374.620180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.620180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.620180 (E_RNA) where: Base-Base interactions energy: -241.069 where: short stacking energy: -117.054 Base-Backbone interact. energy: -1.213 local terms energy: -132.338142 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -842.044362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.044362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.044362 (E_RNA) where: Base-Base interactions energy: -590.572 where: short stacking energy: -260.022 Base-Backbone interact. energy: -1.347 local terms energy: -250.125404 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -72.681 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -786.640321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.640321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.640321 (E_RNA) where: Base-Base interactions energy: -556.925 where: short stacking energy: -242.227 Base-Backbone interact. energy: -0.226 local terms energy: -229.488693 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -66.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -736.123187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.123187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.123187 (E_RNA) where: Base-Base interactions energy: -493.324 where: short stacking energy: -228.126 Base-Backbone interact. energy: -1.527 local terms energy: -241.272454 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -69.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -759.181956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.181956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.181956 (E_RNA) where: Base-Base interactions energy: -528.779 where: short stacking energy: -217.692 Base-Backbone interact. energy: 0.412 local terms energy: -230.815082 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -697.013042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.013042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.013042 (E_RNA) where: Base-Base interactions energy: -468.221 where: short stacking energy: -218.416 Base-Backbone interact. energy: -0.897 local terms energy: -227.895360 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -603.450068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.450068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450068 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.175 local terms energy: -193.562915 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -607.796200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.796200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.796200 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -186.749 Base-Backbone interact. energy: -0.671 local terms energy: -179.602453 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -474.169159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.169159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.169159 (E_RNA) where: Base-Base interactions energy: -305.696 where: short stacking energy: -140.469 Base-Backbone interact. energy: -1.294 local terms energy: -167.180075 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -344.934296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.934296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.934296 (E_RNA) where: Base-Base interactions energy: -203.095 where: short stacking energy: -99.709 Base-Backbone interact. energy: -1.455 local terms energy: -140.384379 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -331.259328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.259328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.259328 (E_RNA) where: Base-Base interactions energy: -193.674 where: short stacking energy: -93.421 Base-Backbone interact. energy: 2.776 local terms energy: -140.361482 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -10.258 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -804.577310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.577310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.577310 (E_RNA) where: Base-Base interactions energy: -574.873 where: short stacking energy: -241.215 Base-Backbone interact. energy: -0.692 local terms energy: -229.013015 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -69.053 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -822.766043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.766043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.766043 (E_RNA) where: Base-Base interactions energy: -585.302 where: short stacking energy: -246.934 Base-Backbone interact. energy: -0.277 local terms energy: -237.187877 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -63.727 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: 466 Temperature: 1.000000 Total energy: -771.527282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.527282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.527282 (E_RNA) where: Base-Base interactions energy: -544.998 where: short stacking energy: -219.047 Base-Backbone interact. energy: 0.381 local terms energy: -226.911149 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -62.824 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: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -719.497033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.497033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.497033 (E_RNA) where: Base-Base interactions energy: -481.000 where: short stacking energy: -230.922 Base-Backbone interact. energy: -1.005 local terms energy: -237.492630 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -66.203 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: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -653.649164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.649164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.649164 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -205.119 Base-Backbone interact. energy: -2.261 local terms energy: -237.993796 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -640.402902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.402902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.402902 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -211.482 Base-Backbone interact. energy: -0.969 local terms energy: -194.297781 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -627.084658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.084658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.084658 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -192.097 Base-Backbone interact. energy: 0.508 local terms energy: -191.240221 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -506.769704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.769704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.769704 (E_RNA) where: Base-Base interactions energy: -338.631 where: short stacking energy: -157.227 Base-Backbone interact. energy: 0.250 local terms energy: -168.388916 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -34.036 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: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -345.506272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.506272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.506272 (E_RNA) where: Base-Base interactions energy: -190.400 where: short stacking energy: -93.205 Base-Backbone interact. energy: 0.636 local terms energy: -155.742126 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -324.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.184301 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -102.010 Base-Backbone interact. energy: 0.010 local terms energy: -148.263960 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -811.448294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.448294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.448294 (E_RNA) where: Base-Base interactions energy: -566.321 where: short stacking energy: -254.165 Base-Backbone interact. energy: -1.215 local terms energy: -243.912495 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -826.093362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.093362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.093362 (E_RNA) where: Base-Base interactions energy: -568.480 where: short stacking energy: -249.941 Base-Backbone interact. energy: -0.684 local terms energy: -256.929163 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -72.747 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -779.493143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.493143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.493143 (E_RNA) where: Base-Base interactions energy: -538.911 where: short stacking energy: -234.822 Base-Backbone interact. energy: -0.940 local terms energy: -239.641755 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -725.825120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.825120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.825120 (E_RNA) where: Base-Base interactions energy: -490.944 where: short stacking energy: -220.161 Base-Backbone interact. energy: -0.484 local terms energy: -234.396642 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -70.562 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: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -648.247881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.247881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.247881 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -214.219 Base-Backbone interact. energy: -0.059 local terms energy: -215.216774 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -656.459581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.459581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.459581 (E_RNA) where: Base-Base interactions energy: -453.289 where: short stacking energy: -206.449 Base-Backbone interact. energy: 2.026 local terms energy: -205.197125 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -56.910 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -631.224588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.224588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.224588 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -180.290 Base-Backbone interact. energy: 3.532 local terms energy: -203.867487 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -54.546 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -444.186995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.186995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.186995 (E_RNA) where: Base-Base interactions energy: -279.910 where: short stacking energy: -135.435 Base-Backbone interact. energy: 0.475 local terms energy: -164.751883 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -322.254937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.254937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254937 (E_RNA) where: Base-Base interactions energy: -177.883 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.218 local terms energy: -144.153927 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -324.891567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.891567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.891567 (E_RNA) where: Base-Base interactions energy: -185.709 where: short stacking energy: -89.849 Base-Backbone interact. energy: 5.539 local terms energy: -144.721099 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -835.560183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.560183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.560183 (E_RNA) where: Base-Base interactions energy: -575.583 where: short stacking energy: -245.804 Base-Backbone interact. energy: -0.780 local terms energy: -259.197187 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -69.640 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: 468 Temperature: 0.950000 Total energy: -784.504619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.504619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.504619 (E_RNA) where: Base-Base interactions energy: -552.971 where: short stacking energy: -241.721 Base-Backbone interact. energy: -0.210 local terms energy: -231.323651 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -71.403 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -740.853690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.853690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.853690 (E_RNA) where: Base-Base interactions energy: -514.089 where: short stacking energy: -251.341 Base-Backbone interact. energy: -0.718 local terms energy: -226.046603 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -73.163 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: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -744.975412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.975412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.975412 (E_RNA) where: Base-Base interactions energy: -516.926 where: short stacking energy: -222.959 Base-Backbone interact. energy: -0.584 local terms energy: -227.464914 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -679.886260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.886260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.886260 (E_RNA) where: Base-Base interactions energy: -463.051 where: short stacking energy: -225.459 Base-Backbone interact. energy: -1.261 local terms energy: -215.574135 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -58.094 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -624.318670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.318670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.318670 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -199.560 Base-Backbone interact. energy: -0.645 local terms energy: -217.800847 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -59.812 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -618.000751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.000751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.000751 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -193.573 Base-Backbone interact. energy: -1.623 local terms energy: -193.888497 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -44.707 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: 468 Temperature: 1.250000 Total energy: -470.161362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.161362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.161362 (E_RNA) where: Base-Base interactions energy: -301.393 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.031 local terms energy: -168.737941 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -343.168772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.168772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.168772 (E_RNA) where: Base-Base interactions energy: -206.603 where: short stacking energy: -87.234 Base-Backbone interact. energy: 0.294 local terms energy: -136.859390 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -323.976457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.976457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.976457 (E_RNA) where: Base-Base interactions energy: -187.309 where: short stacking energy: -107.339 Base-Backbone interact. energy: 1.344 local terms energy: -138.011011 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -11.245 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: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -829.327840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.327840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.327840 (E_RNA) where: Base-Base interactions energy: -576.290 where: short stacking energy: -249.205 Base-Backbone interact. energy: -0.453 local terms energy: -252.585100 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -759.458953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.458953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.458953 (E_RNA) where: Base-Base interactions energy: -519.434 where: short stacking energy: -239.017 Base-Backbone interact. energy: -0.956 local terms energy: -239.068342 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -72.006 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -773.136478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.136478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.136478 (E_RNA) where: Base-Base interactions energy: -553.568 where: short stacking energy: -245.000 Base-Backbone interact. energy: -0.103 local terms energy: -219.466125 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -76.181 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: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -749.618850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.618850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.618850 (E_RNA) where: Base-Base interactions energy: -529.170 where: short stacking energy: -225.076 Base-Backbone interact. energy: -0.298 local terms energy: -220.150918 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -680.067714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.067714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.067714 (E_RNA) where: Base-Base interactions energy: -457.255 where: short stacking energy: -209.932 Base-Backbone interact. energy: -1.771 local terms energy: -221.041737 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -631.503373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.503373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.503373 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -192.080 Base-Backbone interact. energy: 0.421 local terms energy: -217.132311 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -604.900520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900520 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -174.192 Base-Backbone interact. energy: 3.810 local terms energy: -192.574074 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -36.289 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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -462.914838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.914838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.914838 (E_RNA) where: Base-Base interactions energy: -311.328 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.421 local terms energy: -151.165038 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -366.029825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.029825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.029825 (E_RNA) where: Base-Base interactions energy: -192.681 where: short stacking energy: -97.435 Base-Backbone interact. energy: -1.095 local terms energy: -172.253017 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -304.687423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.687423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.687423 (E_RNA) where: Base-Base interactions energy: -155.036 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.513 local terms energy: -149.138899 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -833.200290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.200290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.200290 (E_RNA) where: Base-Base interactions energy: -584.494 where: short stacking energy: -255.571 Base-Backbone interact. energy: -0.415 local terms energy: -248.291354 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -69.774 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -750.117663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.117663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.117663 (E_RNA) where: Base-Base interactions energy: -513.596 where: short stacking energy: -239.302 Base-Backbone interact. energy: -2.211 local terms energy: -234.310563 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -34.892 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: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -781.623653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.623653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.623653 (E_RNA) where: Base-Base interactions energy: -547.617 where: short stacking energy: -231.201 Base-Backbone interact. energy: -0.503 local terms energy: -233.504409 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -66.390 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: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -754.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.117715 (E_RNA) where: Base-Base interactions energy: -530.731 where: short stacking energy: -232.884 Base-Backbone interact. energy: -0.367 local terms energy: -223.019549 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -63.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -638.065400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.065400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.065400 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -206.367 Base-Backbone interact. energy: -1.774 local terms energy: -212.875271 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -58.613 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -657.831914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.831914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.831914 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -213.922 Base-Backbone interact. energy: -1.631 local terms energy: -214.315394 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -61.785 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: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -585.276898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.276898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.276898 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -170.127 Base-Backbone interact. energy: 1.099 local terms energy: -187.278404 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -39.157 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -471.168463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.168463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.168463 (E_RNA) where: Base-Base interactions energy: -298.370 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.241 local terms energy: -172.557643 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -25.710 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -339.893617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.893617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.893617 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.926 local terms energy: -134.365589 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -315.556748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.556748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.556748 (E_RNA) where: Base-Base interactions energy: -189.908 where: short stacking energy: -92.714 Base-Backbone interact. energy: -1.441 local terms energy: -124.207802 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -21.973 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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -836.226230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.226230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.226230 (E_RNA) where: Base-Base interactions energy: -586.298 where: short stacking energy: -252.086 Base-Backbone interact. energy: -0.626 local terms energy: -249.302840 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -780.991727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.991727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.991727 (E_RNA) where: Base-Base interactions energy: -548.418 where: short stacking energy: -238.435 Base-Backbone interact. energy: 0.543 local terms energy: -233.116948 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -65.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -740.812891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.812891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.812891 (E_RNA) where: Base-Base interactions energy: -512.677 where: short stacking energy: -232.823 Base-Backbone interact. energy: -0.384 local terms energy: -227.752456 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -69.757 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -742.307301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.307301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.307301 (E_RNA) where: Base-Base interactions energy: -522.583 where: short stacking energy: -207.725 Base-Backbone interact. energy: 1.471 local terms energy: -221.194852 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -676.818964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.818964 (E_RNA) where: Base-Base interactions energy: -459.545 where: short stacking energy: -221.044 Base-Backbone interact. energy: -0.508 local terms energy: -216.766175 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -64.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -664.008584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.008584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.008584 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -200.346 Base-Backbone interact. energy: -0.346 local terms energy: -227.815824 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -608.109272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109272 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -178.383 Base-Backbone interact. energy: -0.970 local terms energy: -203.411023 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -489.259798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.259798 (E_RNA) where: Base-Base interactions energy: -330.491 where: short stacking energy: -145.850 Base-Backbone interact. energy: 4.544 local terms energy: -163.312954 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.433 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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -346.235089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.235089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.235089 (E_RNA) where: Base-Base interactions energy: -194.193 where: short stacking energy: -92.983 Base-Backbone interact. energy: -1.669 local terms energy: -150.373951 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -323.704753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.704753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.704753 (E_RNA) where: Base-Base interactions energy: -169.886 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.747 local terms energy: -153.072588 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -838.486898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.486898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.486898 (E_RNA) where: Base-Base interactions energy: -587.128 where: short stacking energy: -250.955 Base-Backbone interact. energy: -0.554 local terms energy: -250.804425 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -72.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -773.917596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.917596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.917596 (E_RNA) where: Base-Base interactions energy: -535.389 where: short stacking energy: -232.573 Base-Backbone interact. energy: -0.906 local terms energy: -237.622746 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -759.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.879843 (E_RNA) where: Base-Base interactions energy: -533.829 where: short stacking energy: -232.564 Base-Backbone interact. energy: 0.216 local terms energy: -226.265974 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -724.458409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.458409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.458409 (E_RNA) where: Base-Base interactions energy: -489.929 where: short stacking energy: -221.911 Base-Backbone interact. energy: -0.363 local terms energy: -234.166952 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -664.780767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.780767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.780767 (E_RNA) where: Base-Base interactions energy: -446.562 where: short stacking energy: -204.624 Base-Backbone interact. energy: -0.453 local terms energy: -217.766701 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -48.357 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -632.911562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.911562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.911562 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -195.875 Base-Backbone interact. energy: -0.525 local terms energy: -212.508271 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -596.595927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595927 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -153.898 Base-Backbone interact. energy: 1.618 local terms energy: -185.006296 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -468.743036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.743036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.743036 (E_RNA) where: Base-Base interactions energy: -295.756 where: short stacking energy: -141.231 Base-Backbone interact. energy: -2.063 local terms energy: -170.924150 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -350.034936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.034936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.034936 (E_RNA) where: Base-Base interactions energy: -193.919 where: short stacking energy: -112.989 Base-Backbone interact. energy: -1.218 local terms energy: -154.898121 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -301.000306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.000306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.000306 (E_RNA) where: Base-Base interactions energy: -150.813 where: short stacking energy: -83.339 Base-Backbone interact. energy: -0.684 local terms energy: -149.503226 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -10.762 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) out arg RESULTS//1/7qr4-40741a41_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -820.658798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.658798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.658798 (E_RNA) where: Base-Base interactions energy: -573.936 where: short stacking energy: -252.934 Base-Backbone interact. energy: 0.040 local terms energy: -246.763406 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -73.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -777.643492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.643492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.643492 (E_RNA) where: Base-Base interactions energy: -549.467 where: short stacking energy: -230.002 Base-Backbone interact. energy: -1.264 local terms energy: -226.912240 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -789.011830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.011830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.011830 (E_RNA) where: Base-Base interactions energy: -573.325 where: short stacking energy: -241.487 Base-Backbone interact. energy: -0.225 local terms energy: -215.461456 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -719.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.514635 (E_RNA) where: Base-Base interactions energy: -504.014 where: short stacking energy: -226.364 Base-Backbone interact. energy: -0.575 local terms energy: -214.925354 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -34.347 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -667.213639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.213639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.213639 (E_RNA) where: Base-Base interactions energy: -456.461 where: short stacking energy: -199.765 Base-Backbone interact. energy: 0.865 local terms energy: -211.617617 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -628.649737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.649737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.649737 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.623 local terms energy: -205.262029 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -594.302122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302122 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -187.407 Base-Backbone interact. energy: 0.482 local terms energy: -198.836707 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -55.042 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -484.004132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.004132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.004132 (E_RNA) where: Base-Base interactions energy: -321.229 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.459 local terms energy: -162.316786 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -38.735 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -347.187944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.187944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.187944 (E_RNA) where: Base-Base interactions energy: -200.990 where: short stacking energy: -110.998 Base-Backbone interact. energy: 0.173 local terms energy: -146.371392 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -313.953767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.953767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.953767 (E_RNA) where: Base-Base interactions energy: -184.421 where: short stacking energy: -95.517 Base-Backbone interact. energy: -0.364 local terms energy: -129.168818 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -11.851 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)